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KIM and so
OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · LINEARTHERMALEXPANSIONCOEFFCUBIC BCC FE TE Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 Linear thermal expansion coefficient of a bcc lattice of Fe atoms at a OPENKIM · TERSOFF LAMMPS ALBENORDLUNDNORD 2002 GAAS MO Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v002 Tersoff-style three-body potential for GaAs by Albe, Nordlund, Nord, and Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix. Tersoff LAMMPS AlbeNordlundNord 2002 GaAs MO_799020228312_002 MO_799020228312 OPENKIM · SIM LAMMPS IFF PCFF HEINZMISHRALINEMAMI LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v000 This "supermodel" allows the use of PCFF bonded force-fields for covalent bonds, and the IFF non-bonded 9-6 Lennard-Jones potentials for interactions with between ceramic inorganics and several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt). OPENKIM · SW STILLINGERWEBER 1985 SI MO_405512056662_005 Stillinger-Weber potential for Si due to Stillinger and Weber (1985) v005 This is the original Stillinger-Weber parameterization for Si due to Stillinger and Weber (1985). The cohesive energy diamond Si obtained from this model is 4.3364 eV. This Model corresponds to the Si.sw parameter file distributed with the LAMMPS package except that Si.sw uses epsilon=2.1683 and the KIM model uses 2.1682 OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSGETTING STARTEDABOUTDOWNLOAD/UPLOADBROWSESUPPORTNOTIFICATIONS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSSEE MORE ON OPENKIM.ORG OPENKIM · SOFTWARE AND PROJECTS USING KIM · INTERATOMIC GULP provides full support for KIM Portable Models as of version 4.2. To use KIM with GULP you must add the flag "-DKIM" to DEFS in getmachine so that the code that supports KIM is enabled during compilation. Models are then specified using the "kim_model" option. At present only a single type of each element is supported when usingKIM and so
OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · LINEARTHERMALEXPANSIONCOEFFCUBIC BCC FE TE Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 Linear thermal expansion coefficient of a bcc lattice of Fe atoms at a OPENKIM · TERSOFF LAMMPS ALBENORDLUNDNORD 2002 GAAS MO Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v002 Tersoff-style three-body potential for GaAs by Albe, Nordlund, Nord, and Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix. Tersoff LAMMPS AlbeNordlundNord 2002 GaAs MO_799020228312_002 MO_799020228312 OPENKIM · SIM LAMMPS IFF PCFF HEINZMISHRALINEMAMI LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v000 This "supermodel" allows the use of PCFF bonded force-fields for covalent bonds, and the IFF non-bonded 9-6 Lennard-Jones potentials for interactions with between ceramic inorganics and several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt). OPENKIM · SW STILLINGERWEBER 1985 SI MO_405512056662_005 Stillinger-Weber potential for Si due to Stillinger and Weber (1985) v005 This is the original Stillinger-Weber parameterization for Si due to Stillinger and Weber (1985). The cohesive energy diamond Si obtained from this model is 4.3364 eV. This Model corresponds to the Si.sw parameter file distributed with the LAMMPS package except that Si.sw uses epsilon=2.1683 and the KIM model uses 2.1682 OPENKIM · GETTING STARTED WITH KIM · INTERATOMIC OpenKIM is a major open source effort funded by the NSF to develop standards and improve the reliability of molecular simulations. The OpenKIM Repository contains interatomic models (potentials and force fields), verification checks that inspect models for coding correctness, simulation codes (called "tests") that compute differentmaterial
OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · DOCUMENTATION · INTERATOMIC POTENTIALS AND FORCE KIM Digital Object Identifiers (DOIs) KIM Item Title Guidelines. KIM Item Attribution. KIM Properties Framework. kimspec.edn Reference. kimprovenance.edn Reference. Guide to potential-type and simulator-potential.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · USING KIM MODELS · INTERATOMIC POTENTIALS AND For a detailed explanation of using KIM models with GULP, see the KIM documentation in GULP.. LAMMPS. In LAMMPS, the standard potential specification commands (pair_style, pair_coeff, bond_style, etc.) are replaced with two KIM commands: kim_init at the start of input script to specify the KIM model and initialize it and the unit system, and kim_interactions command to define the species to OPENKIM · OPENKIM DIRECTORY OF DEVELOPERS OF INTERATOMIC OpenKIM Directory of Interatomic Model Developers. The OpenKIM Directory of Interatomic Model Developers lists researchers engaged in the development of interatomic potentials and force fields. This is a free resource provided by OpenKIM to help researchers engaged in molecular simulation to connect with model developers in order to find interatomic models and to form collaborations. OPENKIM · SUPPORT ADDED FOR LAMMPS POTENTIALS THAT MAY Support added for LAMMPS potentials that may require reinitialization during run 20-Feb-2021 Some LAMMPS potentials must be reinitalized when the simulation box is changed during a run.OPENKIM QUERY
Keys: Ordered array of keys specified as a square-bracketed, comma-separated list of quoted strings. The order of the keys must correspond to the order of the entries in the 'Units' field below. Units: A square-bracketed, comma-separated list of quoted strings indicating the desired units that the value of each key should bereturned in.
OPENKIM · XIAOWANG ZHOU · INTERATOMIC POTENTIALS AND FORCE USA. xzhou@sandia.gov. OpenKIM Username: xzhou. OpenKIM User ID: 4f4b2891-b27a-4e6d-aa56-6ffcb0e52407. Description of Work —. I develop EAM, bond-order and multibody potentials (such as Stillinger-Weber) for a variety of systems. Examples include: - EAM potential for studying the atomic scale structure of sputtered multilayers and misfit OPENKIM · SNAP ZUOCHENLI 2019 NI MO_365106510449_000 MO A spectral neighbor analysis potential for Ni developed by Yunxing Zuo v000 A spectral neighbor analysis potential for Ni. The potential is trained against diverse and large materials data, including bulk fcc Ni, strained fcc Ni, ab-initio molecular dynamics (AIMD) simulated random structures, melted structures, vacancy-containing structures,surfaces.
OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSGETTING STARTEDABOUTDOWNLOAD/UPLOADBROWSESUPPORTNOTIFICATIONS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSSEE MORE ON OPENKIM.ORG OPENKIM · SOFTWARE AND PROJECTS USING KIM · INTERATOMIC GULP provides full support for KIM Portable Models as of version 4.2. To use KIM with GULP you must add the flag "-DKIM" to DEFS in getmachine so that the code that supports KIM is enabled during compilation. Models are then specified using the "kim_model" option. At present only a single type of each element is supported when usingKIM and so
OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · LINEARTHERMALEXPANSIONCOEFFCUBIC BCC FE TE Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 Linear thermal expansion coefficient of a bcc lattice of Fe atoms at a OPENKIM · TERSOFF LAMMPS ALBENORDLUNDNORD 2002 GAAS MO Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v002 Tersoff-style three-body potential for GaAs by Albe, Nordlund, Nord, and Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix. Tersoff LAMMPS AlbeNordlundNord 2002 GaAs MO_799020228312_002 MO_799020228312 OPENKIM · SIM LAMMPS IFF PCFF HEINZMISHRALINEMAMI LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v000 This "supermodel" allows the use of PCFF bonded force-fields for covalent bonds, and the IFF non-bonded 9-6 Lennard-Jones potentials for interactions with between ceramic inorganics and several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt). OPENKIM · SW STILLINGERWEBER 1985 SI MO_405512056662_005 Stillinger-Weber potential for Si due to Stillinger and Weber (1985) v005 This is the original Stillinger-Weber parameterization for Si due to Stillinger and Weber (1985). The cohesive energy diamond Si obtained from this model is 4.3364 eV. This Model corresponds to the Si.sw parameter file distributed with the LAMMPS package except that Si.sw uses epsilon=2.1683 and the KIM model uses 2.1682 OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSGETTING STARTEDABOUTDOWNLOAD/UPLOADBROWSESUPPORTNOTIFICATIONS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSSEE MORE ON OPENKIM.ORG OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · XIAOWANG ZHOU · INTERATOMIC POTENTIALS AND FORCE USA. xzhou@sandia.gov. OpenKIM Username: xzhou. OpenKIM User ID: 4f4b2891-b27a-4e6d-aa56-6ffcb0e52407. Description of Work —. I develop EAM, bond-order and multibody potentials (such as Stillinger-Weber) for a variety of systems. Examples include: - EAM potential for studying the atomic scale structure of sputtered multilayers and misfit OPENKIM · LINEARTHERMALEXPANSIONCOEFFCUBIC BCC FE TE Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 Linear thermal expansion coefficient of a bcc lattice of Fe atoms at a OPENKIM · SIM LAMMPS IFF PCFF HEINZMISHRALINEMAMI LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v000 This "supermodel" allows the use of PCFF bonded force-fields for covalent bonds, and the IFF non-bonded 9-6 Lennard-Jones potentials for interactions with between ceramic inorganics and several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt). OPENKIM · TERSOFF LAMMPS ALBENORDLUNDNORD 2002 GAAS MO Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v002 Tersoff-style three-body potential for GaAs by Albe, Nordlund, Nord, and Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix. Tersoff LAMMPS AlbeNordlundNord 2002 GaAs MO_799020228312_002 MO_799020228312 OPENKIM · SW STILLINGERWEBER 1985 SI MO_405512056662_005 Stillinger-Weber potential for Si due to Stillinger and Weber (1985) v005 This is the original Stillinger-Weber parameterization for Si due to Stillinger and Weber (1985). The cohesive energy diamond Si obtained from this model is 4.3364 eV. This Model corresponds to the Si.sw parameter file distributed with the LAMMPS package except that Si.sw uses epsilon=2.1683 and the KIM model uses 2.1682 OPENKIM · GETTING STARTED WITH KIM · INTERATOMIC OpenKIM is a major open source effort funded by the NSF to develop standards and improve the reliability of molecular simulations. The OpenKIM Repository contains interatomic models (potentials and force fields), verification checks that inspect models for coding correctness, simulation codes (called "tests") that compute differentmaterial
OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · OPENKIM DIRECTORY OF DEVELOPERS OF INTERATOMIC OpenKIM Directory of Interatomic Model Developers. The OpenKIM Directory of Interatomic Model Developers lists researchers engaged in the development of interatomic potentials and force fields. This is a free resource provided by OpenKIM to help researchers engaged in molecular simulation to connect with model developers in order to find interatomic models and to form collaborations. OPENKIM · USING KIM MODELS · INTERATOMIC POTENTIALS AND For a detailed explanation of using KIM models with GULP, see the KIM documentation in GULP.. LAMMPS. In LAMMPS, the standard potential specification commands (pair_style, pair_coeff, bond_style, etc.) are replaced with two KIM commands: kim_init at the start of input script to specify the KIM model and initialize it and the unit system, and kim_interactions command to define the species to OPENKIM · SUPPORT ADDED FOR LAMMPS POTENTIALS THAT MAY Support added for LAMMPS potentials that may require reinitialization during run 20-Feb-2021 Some LAMMPS potentials must be reinitalized when the simulation box is changed during a run.OPENKIM QUERY
Keys: Ordered array of keys specified as a square-bracketed, comma-separated list of quoted strings. The order of the keys must correspond to the order of the entries in the 'Units' field below. Units: A square-bracketed, comma-separated list of quoted strings indicating the desired units that the value of each key should bereturned in.
OPENKIM · NICOLAS BERTIN · INTERATOMIC POTENTIALS AND Contributor of the following OpenKIM content: None Developer of the following OpenKIM content: OPENKIM · BENJAMIN W. BEELER · INTERATOMIC POTENTIALS AND Implementer of the following OpenKIM content: None This profile is also available as: JSON, EDN, and Text Getting Started. Guide to Getting Started with KIM OPENKIM · ALEXANDER STUKOWSKI · INTERATOMIC POTENTIALS AND My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University. OPENKIM · SNAP ZUOCHENLI 2019 NI MO_365106510449_000 MO A spectral neighbor analysis potential for Ni developed by Yunxing Zuo v000 A spectral neighbor analysis potential for Ni. The potential is trained against diverse and large materials data, including bulk fcc Ni, strained fcc Ni, ab-initio molecular dynamics (AIMD) simulated random structures, melted structures, vacancy-containing structures,surfaces.
OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSGETTING STARTEDABOUTDOWNLOAD/UPLOADBROWSESUPPORTNOTIFICATIONS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSSEE MORE ON OPENKIM.ORG OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · XIAOWANG ZHOU · INTERATOMIC POTENTIALS AND FORCE USA. xzhou@sandia.gov. OpenKIM Username: xzhou. OpenKIM User ID: 4f4b2891-b27a-4e6d-aa56-6ffcb0e52407. Description of Work —. I develop EAM, bond-order and multibody potentials (such as Stillinger-Weber) for a variety of systems. Examples include: - EAM potential for studying the atomic scale structure of sputtered multilayers and misfit OPENKIM · LINEARTHERMALEXPANSIONCOEFFCUBIC BCC FE TE Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 Linear thermal expansion coefficient of a bcc lattice of Fe atoms at a OPENKIM · SIM LAMMPS IFF PCFF HEINZMISHRALINEMAMI LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v000 This "supermodel" allows the use of PCFF bonded force-fields for covalent bonds, and the IFF non-bonded 9-6 Lennard-Jones potentials for interactions with between ceramic inorganics and several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt). OPENKIM · TERSOFF LAMMPS ALBENORDLUNDNORD 2002 GAAS MO Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v002 Tersoff-style three-body potential for GaAs by Albe, Nordlund, Nord, and Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix. Tersoff LAMMPS AlbeNordlundNord 2002 GaAs MO_799020228312_002 MO_799020228312 OPENKIM · SW STILLINGERWEBER 1985 SI MO_405512056662_005 Stillinger-Weber potential for Si due to Stillinger and Weber (1985) v005 This is the original Stillinger-Weber parameterization for Si due to Stillinger and Weber (1985). The cohesive energy diamond Si obtained from this model is 4.3364 eV. This Model corresponds to the Si.sw parameter file distributed with the LAMMPS package except that Si.sw uses epsilon=2.1683 and the KIM model uses 2.1682 OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSGETTING STARTEDABOUTDOWNLOAD/UPLOADBROWSESUPPORTNOTIFICATIONS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSSEE MORE ON OPENKIM.ORG OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · XIAOWANG ZHOU · INTERATOMIC POTENTIALS AND FORCE USA. xzhou@sandia.gov. OpenKIM Username: xzhou. OpenKIM User ID: 4f4b2891-b27a-4e6d-aa56-6ffcb0e52407. Description of Work —. I develop EAM, bond-order and multibody potentials (such as Stillinger-Weber) for a variety of systems. Examples include: - EAM potential for studying the atomic scale structure of sputtered multilayers and misfit OPENKIM · LINEARTHERMALEXPANSIONCOEFFCUBIC BCC FE TE Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 Linear thermal expansion coefficient of a bcc lattice of Fe atoms at a OPENKIM · SIM LAMMPS IFF PCFF HEINZMISHRALINEMAMI LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v000 This "supermodel" allows the use of PCFF bonded force-fields for covalent bonds, and the IFF non-bonded 9-6 Lennard-Jones potentials for interactions with between ceramic inorganics and several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt). OPENKIM · TERSOFF LAMMPS ALBENORDLUNDNORD 2002 GAAS MO Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v002 Tersoff-style three-body potential for GaAs by Albe, Nordlund, Nord, and Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix. Tersoff LAMMPS AlbeNordlundNord 2002 GaAs MO_799020228312_002 MO_799020228312 OPENKIM · SW STILLINGERWEBER 1985 SI MO_405512056662_005 Stillinger-Weber potential for Si due to Stillinger and Weber (1985) v005 This is the original Stillinger-Weber parameterization for Si due to Stillinger and Weber (1985). The cohesive energy diamond Si obtained from this model is 4.3364 eV. This Model corresponds to the Si.sw parameter file distributed with the LAMMPS package except that Si.sw uses epsilon=2.1683 and the KIM model uses 2.1682 OPENKIM · GETTING STARTED WITH KIM · INTERATOMIC OpenKIM is a major open source effort funded by the NSF to develop standards and improve the reliability of molecular simulations. The OpenKIM Repository contains interatomic models (potentials and force fields), verification checks that inspect models for coding correctness, simulation codes (called "tests") that compute differentmaterial
OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · OPENKIM DIRECTORY OF DEVELOPERS OF INTERATOMIC OpenKIM Directory of Interatomic Model Developers. The OpenKIM Directory of Interatomic Model Developers lists researchers engaged in the development of interatomic potentials and force fields. This is a free resource provided by OpenKIM to help researchers engaged in molecular simulation to connect with model developers in order to find interatomic models and to form collaborations. OPENKIM · USING KIM MODELS · INTERATOMIC POTENTIALS AND For a detailed explanation of using KIM models with GULP, see the KIM documentation in GULP.. LAMMPS. In LAMMPS, the standard potential specification commands (pair_style, pair_coeff, bond_style, etc.) are replaced with two KIM commands: kim_init at the start of input script to specify the KIM model and initialize it and the unit system, and kim_interactions command to define the species to OPENKIM · SUPPORT ADDED FOR LAMMPS POTENTIALS THAT MAY Support added for LAMMPS potentials that may require reinitialization during run 20-Feb-2021 Some LAMMPS potentials must be reinitalized when the simulation box is changed during a run.OPENKIM QUERY
Keys: Ordered array of keys specified as a square-bracketed, comma-separated list of quoted strings. The order of the keys must correspond to the order of the entries in the 'Units' field below. Units: A square-bracketed, comma-separated list of quoted strings indicating the desired units that the value of each key should bereturned in.
OPENKIM · NICOLAS BERTIN · INTERATOMIC POTENTIALS AND Contributor of the following OpenKIM content: None Developer of the following OpenKIM content: OPENKIM · BENJAMIN W. BEELER · INTERATOMIC POTENTIALS AND Implementer of the following OpenKIM content: None This profile is also available as: JSON, EDN, and Text Getting Started. Guide to Getting Started with KIM OPENKIM · ALEXANDER STUKOWSKI · INTERATOMIC POTENTIALS AND My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University. OPENKIM · SNAP ZUOCHENLI 2019 NI MO_365106510449_000 MO A spectral neighbor analysis potential for Ni developed by Yunxing Zuo v000 A spectral neighbor analysis potential for Ni. The potential is trained against diverse and large materials data, including bulk fcc Ni, strained fcc Ni, ab-initio molecular dynamics (AIMD) simulated random structures, melted structures, vacancy-containing structures,surfaces.
OPENKIM · LIST OF PROPERTIES · INTERATOMIC POTENTIALS AND The three independent isothermal elastic constants c11, c12 and c44 for a cubic crystal at a constant given temperature and stress. (The elastic constants are the 2nd derivatives of the strain energy density with respect to strain.) Results 2528. enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · OPENKIM DIRECTORY OF DEVELOPERS OF INTERATOMIC OpenKIM Directory of Interatomic Model Developers. The OpenKIM Directory of Interatomic Model Developers lists researchers engaged in the development of interatomic potentials and force fields. This is a free resource provided by OpenKIM to help researchers engaged in molecular simulation to connect with model developers in order to find interatomic models and to form collaborations. OPENKIM · SUPPORT ADDED FOR LAMMPS POTENTIALS THAT MAY Support added for LAMMPS potentials that may require reinitialization during run 20-Feb-2021 Some LAMMPS potentials must be reinitalized when the simulation box is changed during a run. OPENKIM · MIKHAIL I. MENDELEV · INTERATOMIC POTENTIALS AND Dr. Mikhail I. Mendelev. Ames Laboratory US DOE. USA. mendelev@ameslab.gov. OpenKIM Username: mendelev. OpenKIM User ID: f3251c9e-5721-45a2-a0fc-1e48977d95e2. Description of Work —. All potentials are of the EAM or Finnis-Sinclair types. A special attention is paid to the liquid structure, crystal defects and phase transformation data. OPENKIM · ALEXANDER STUKOWSKI · INTERATOMIC POTENTIALS AND My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University. OPENKIM · EAM DYNAMO ANGELOMOODYBASKES 1995 NIALH MO EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005 EAM potential for the Ni-Al-H system. Developed to look at H embrittlement in Ni, Al and their alloys, stored in LAMMPS .alloy (setfl) format. This potential produces identical results to both NiAlH_jea.eam.fs and NiAlH_jea.eam.alloy found in the LAMMPS release and dated COLABFIT: COLLABORATIVE DEVELOPMENT OF DATA-DRIVEN Overview . The emergence of data-driven approaches for developing interatomic potentials promises to transform materials design and synthesis. Data-driven interatomic potentials (DDIPs) build on recent advances in machine learning to accurately model the potential energy surface of a material system by inferring its underlying functional form from a large number of quantum input configurations. OPENKIM · LIST OF PROPERTIES · INTERATOMIC POTENTIALS AND The three independent isothermal elastic constants c11, c12 and c44 for a cubic crystal at a constant given temperature and stress. (The elastic constants are the 2nd derivatives of the strain energy density with respect to strain.) Results 2528. enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · OPENKIM DIRECTORY OF DEVELOPERS OF INTERATOMIC OpenKIM Directory of Interatomic Model Developers. The OpenKIM Directory of Interatomic Model Developers lists researchers engaged in the development of interatomic potentials and force fields. This is a free resource provided by OpenKIM to help researchers engaged in molecular simulation to connect with model developers in order to find interatomic models and to form collaborations. OPENKIM · SUPPORT ADDED FOR LAMMPS POTENTIALS THAT MAY Support added for LAMMPS potentials that may require reinitialization during run 20-Feb-2021 Some LAMMPS potentials must be reinitalized when the simulation box is changed during a run. OPENKIM · MIKHAIL I. MENDELEV · INTERATOMIC POTENTIALS AND Dr. Mikhail I. Mendelev. Ames Laboratory US DOE. USA. mendelev@ameslab.gov. OpenKIM Username: mendelev. OpenKIM User ID: f3251c9e-5721-45a2-a0fc-1e48977d95e2. Description of Work —. All potentials are of the EAM or Finnis-Sinclair types. A special attention is paid to the liquid structure, crystal defects and phase transformation data. OPENKIM · ALEXANDER STUKOWSKI · INTERATOMIC POTENTIALS AND My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University. OPENKIM · EAM DYNAMO ANGELOMOODYBASKES 1995 NIALH MO EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005 EAM potential for the Ni-Al-H system. Developed to look at H embrittlement in Ni, Al and their alloys, stored in LAMMPS .alloy (setfl) format. This potential produces identical results to both NiAlH_jea.eam.fs and NiAlH_jea.eam.alloy found in the LAMMPS release and dated COLABFIT: COLLABORATIVE DEVELOPMENT OF DATA-DRIVEN Overview . The emergence of data-driven approaches for developing interatomic potentials promises to transform materials design and synthesis. Data-driven interatomic potentials (DDIPs) build on recent advances in machine learning to accurately model the potential energy surface of a material system by inferring its underlying functional form from a large number of quantum input configurations. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · GETTING STARTED WITH KIM · INTERATOMIC OpenKIM is a major open source effort funded by the NSF to develop standards and improve the reliability of molecular simulations. The OpenKIM Repository contains interatomic models (potentials and force fields), verification checks that inspect models for coding correctness, simulation codes (called "tests") that compute differentmaterial
OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELS Overview. The Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API) defines a standard (the Portable Model Interface (PMI)) for how molecular simulators interface with interatomic models (also called potentials or force-fields). This allows a single computer implementation of a Portable Model (PM) to beused without
OPENKIM · OPENKIM DIRECTORY OF DEVELOPERS OF INTERATOMIC OpenKIM Directory of Interatomic Model Developers. The OpenKIM Directory of Interatomic Model Developers lists researchers engaged in the development of interatomic potentials and force fields. This is a free resource provided by OpenKIM to help researchers engaged in molecular simulation to connect with model developers in order to find interatomic models and to form collaborations. OPENKIM · TUTORIAL ON DEVELOPING KIM TESTS USING LAMMPS The first thing we see in this script is that output/lammps.log is set as the log file. The output directory is a convention used by the KIM processing pipeline, and is automatically created when a test is run. In order to prevent a KIM test from inadvertently including artifacts and other unnecessary files in the test result it generates, all files that are to be retained as part of the test OPENKIM · NICOLAS BERTIN · INTERATOMIC POTENTIALS AND Contributor of the following OpenKIM content: None Developer of the following OpenKIM content: OPENKIM · BENJAMIN W. BEELER · INTERATOMIC POTENTIALS AND Implementer of the following OpenKIM content: None This profile is also available as: JSON, EDN, and Text Getting Started. Guide to Getting Started with KIM OPENKIM · C. DEO · INTERATOMIC POTENTIALS AND FORCE FIELDS If you would like to claim this profile for membership with OpenKIM please contact us at support@openkim.org. COLABFIT: COLLABORATIVE DEVELOPMENT OF DATA-DRIVEN Overview . The emergence of data-driven approaches for developing interatomic potentials promises to transform materials design and synthesis. Data-driven interatomic potentials (DDIPs) build on recent advances in machine learning to accurately model the potential energy surface of a material system by inferring its underlying functional form from a large number of quantum input configurations. OPENKIM · LIST OF PROPERTIES · INTERATOMIC POTENTIALS AND The three independent isothermal elastic constants c11, c12 and c44 for a cubic crystal at a constant given temperature and stress. (The elastic constants are the 2nd derivatives of the strain energy density with respect to strain.) Results 2528. enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · OPENKIM DIRECTORY OF DEVELOPERS OF INTERATOMIC OpenKIM Directory of Interatomic Model Developers. The OpenKIM Directory of Interatomic Model Developers lists researchers engaged in the development of interatomic potentials and force fields. This is a free resource provided by OpenKIM to help researchers engaged in molecular simulation to connect with model developers in order to find interatomic models and to form collaborations. OPENKIM · SUPPORT ADDED FOR LAMMPS POTENTIALS THAT MAY Support added for LAMMPS potentials that may require reinitialization during run 20-Feb-2021 Some LAMMPS potentials must be reinitalized when the simulation box is changed during a run. OPENKIM · MIKHAIL I. MENDELEV · INTERATOMIC POTENTIALS AND Dr. Mikhail I. Mendelev. Ames Laboratory US DOE. USA. mendelev@ameslab.gov. OpenKIM Username: mendelev. OpenKIM User ID: f3251c9e-5721-45a2-a0fc-1e48977d95e2. Description of Work —. All potentials are of the EAM or Finnis-Sinclair types. A special attention is paid to the liquid structure, crystal defects and phase transformation data. OPENKIM · ALEXANDER STUKOWSKI · INTERATOMIC POTENTIALS AND My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University. OPENKIM · EAM DYNAMO ANGELOMOODYBASKES 1995 NIALH MO EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005 EAM potential for the Ni-Al-H system. Developed to look at H embrittlement in Ni, Al and their alloys, stored in LAMMPS .alloy (setfl) format. This potential produces identical results to both NiAlH_jea.eam.fs and NiAlH_jea.eam.alloy found in the LAMMPS release and dated COLABFIT: COLLABORATIVE DEVELOPMENT OF DATA-DRIVEN Overview . The emergence of data-driven approaches for developing interatomic potentials promises to transform materials design and synthesis. Data-driven interatomic potentials (DDIPs) build on recent advances in machine learning to accurately model the potential energy surface of a material system by inferring its underlying functional form from a large number of quantum input configurations. OPENKIM · LIST OF PROPERTIES · INTERATOMIC POTENTIALS AND The three independent isothermal elastic constants c11, c12 and c44 for a cubic crystal at a constant given temperature and stress. (The elastic constants are the 2nd derivatives of the strain energy density with respect to strain.) Results 2528. enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · OPENKIM DIRECTORY OF DEVELOPERS OF INTERATOMIC OpenKIM Directory of Interatomic Model Developers. The OpenKIM Directory of Interatomic Model Developers lists researchers engaged in the development of interatomic potentials and force fields. This is a free resource provided by OpenKIM to help researchers engaged in molecular simulation to connect with model developers in order to find interatomic models and to form collaborations. OPENKIM · SUPPORT ADDED FOR LAMMPS POTENTIALS THAT MAY Support added for LAMMPS potentials that may require reinitialization during run 20-Feb-2021 Some LAMMPS potentials must be reinitalized when the simulation box is changed during a run. OPENKIM · MIKHAIL I. MENDELEV · INTERATOMIC POTENTIALS AND Dr. Mikhail I. Mendelev. Ames Laboratory US DOE. USA. mendelev@ameslab.gov. OpenKIM Username: mendelev. OpenKIM User ID: f3251c9e-5721-45a2-a0fc-1e48977d95e2. Description of Work —. All potentials are of the EAM or Finnis-Sinclair types. A special attention is paid to the liquid structure, crystal defects and phase transformation data. OPENKIM · ALEXANDER STUKOWSKI · INTERATOMIC POTENTIALS AND My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University. OPENKIM · EAM DYNAMO ANGELOMOODYBASKES 1995 NIALH MO EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005 EAM potential for the Ni-Al-H system. Developed to look at H embrittlement in Ni, Al and their alloys, stored in LAMMPS .alloy (setfl) format. This potential produces identical results to both NiAlH_jea.eam.fs and NiAlH_jea.eam.alloy found in the LAMMPS release and dated COLABFIT: COLLABORATIVE DEVELOPMENT OF DATA-DRIVEN Overview . The emergence of data-driven approaches for developing interatomic potentials promises to transform materials design and synthesis. Data-driven interatomic potentials (DDIPs) build on recent advances in machine learning to accurately model the potential energy surface of a material system by inferring its underlying functional form from a large number of quantum input configurations. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · GETTING STARTED WITH KIM · INTERATOMIC OpenKIM is a major open source effort funded by the NSF to develop standards and improve the reliability of molecular simulations. The OpenKIM Repository contains interatomic models (potentials and force fields), verification checks that inspect models for coding correctness, simulation codes (called "tests") that compute differentmaterial
OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELS Overview. The Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API) defines a standard (the Portable Model Interface (PMI)) for how molecular simulators interface with interatomic models (also called potentials or force-fields). This allows a single computer implementation of a Portable Model (PM) to beused without
OPENKIM · OPENKIM DIRECTORY OF DEVELOPERS OF INTERATOMIC OpenKIM Directory of Interatomic Model Developers. The OpenKIM Directory of Interatomic Model Developers lists researchers engaged in the development of interatomic potentials and force fields. This is a free resource provided by OpenKIM to help researchers engaged in molecular simulation to connect with model developers in order to find interatomic models and to form collaborations. OPENKIM · TUTORIAL ON DEVELOPING KIM TESTS USING LAMMPS The first thing we see in this script is that output/lammps.log is set as the log file. The output directory is a convention used by the KIM processing pipeline, and is automatically created when a test is run. In order to prevent a KIM test from inadvertently including artifacts and other unnecessary files in the test result it generates, all files that are to be retained as part of the test OPENKIM · NICOLAS BERTIN · INTERATOMIC POTENTIALS AND Contributor of the following OpenKIM content: None Developer of the following OpenKIM content: OPENKIM · BENJAMIN W. BEELER · INTERATOMIC POTENTIALS AND Implementer of the following OpenKIM content: None This profile is also available as: JSON, EDN, and Text Getting Started. Guide to Getting Started with KIM OPENKIM · C. DEO · INTERATOMIC POTENTIALS AND FORCE FIELDS If you would like to claim this profile for membership with OpenKIM please contact us at support@openkim.org. COLABFIT: COLLABORATIVE DEVELOPMENT OF DATA-DRIVEN Overview . The emergence of data-driven approaches for developing interatomic potentials promises to transform materials design and synthesis. Data-driven interatomic potentials (DDIPs) build on recent advances in machine learning to accurately model the potential energy surface of a material system by inferring its underlying functional form from a large number of quantum input configurations. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSGETTING STARTEDABOUTDOWNLOAD/UPLOADBROWSESUPPORTNOTIFICATIONS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSSEE MORE ON OPENKIM.ORGOPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · ALEXANDER STUKOWSKI · INTERATOMIC POTENTIALS AND My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University. OPENKIM · LINEARTHERMALEXPANSIONCOEFFCUBIC BCC FE TE Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 Linear thermal expansion coefficient of a bcc lattice of Fe atoms at a OPENKIM · TERSOFF LAMMPS ALBENORDLUNDNORD 2002 GAAS MO Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v002 Tersoff-style three-body potential for GaAs by Albe, Nordlund, Nord, and Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix. Tersoff LAMMPS AlbeNordlundNord 2002 GaAs MO_799020228312_002 MO_799020228312 OPENKIM · EAM DYNAMO FARKASJONES 1996 NBTIAL MO EAM potential (LAMMPS cubic hermite tabulation) for the Nb-Ti-Al system developed by Farkas and Jones (1996) v000 Interatomic potentials of the embedded-atom type were developed for the Nb-Al system via an empirical fitting to the properties of A15 Nb_3Al. The cohesive energy and lattice parameters are fitted by the potentials, which also give good agreement with experimental values for OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSGETTING STARTEDABOUTDOWNLOAD/UPLOADBROWSESUPPORTNOTIFICATIONS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSSEE MORE ON OPENKIM.ORGOPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · ALEXANDER STUKOWSKI · INTERATOMIC POTENTIALS AND My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University. OPENKIM · LINEARTHERMALEXPANSIONCOEFFCUBIC BCC FE TE Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 Linear thermal expansion coefficient of a bcc lattice of Fe atoms at a OPENKIM · TERSOFF LAMMPS ALBENORDLUNDNORD 2002 GAAS MO Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v002 Tersoff-style three-body potential for GaAs by Albe, Nordlund, Nord, and Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix. Tersoff LAMMPS AlbeNordlundNord 2002 GaAs MO_799020228312_002 MO_799020228312 OPENKIM · EAM DYNAMO FARKASJONES 1996 NBTIAL MO EAM potential (LAMMPS cubic hermite tabulation) for the Nb-Ti-Al system developed by Farkas and Jones (1996) v000 Interatomic potentials of the embedded-atom type were developed for the Nb-Al system via an empirical fitting to the properties of A15 Nb_3Al. The cohesive energy and lattice parameters are fitted by the potentials, which also give good agreement with experimental values for OPENKIM · LIST OF PROPERTIES · INTERATOMIC POTENTIALS AND The three independent isothermal elastic constants c11, c12 and c44 for a cubic crystal at a constant given temperature and stress. (The elastic constants are the 2nd derivatives of the strain energy density with respect to strain.) Results 2528. enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt. OPENKIM · GETTING STARTED WITH KIM · INTERATOMIC OpenKIM is a major open source effort funded by the NSF to develop standards and improve the reliability of molecular simulations. The OpenKIM Repository contains interatomic models (potentials and force fields), verification checks that inspect models for coding correctness, simulation codes (called "tests") that compute differentmaterial
OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · DOCUMENTATION · INTERATOMIC POTENTIALS AND FORCE KIM Digital Object Identifiers (DOIs) KIM Item Title Guidelines. KIM Item Attribution. KIM Properties Framework. kimspec.edn Reference. kimprovenance.edn Reference. Guide to potential-type and simulator-potential. OPENKIM · FEATURES OF THE OPENKIM SYSTEM · INTERATOMIC Convenience. Models curated in OpenKIM can be used directly with many major codes that conform to the KIM API. KIM Models can be easily downloaded and installed and can be used in conforming simulation codes (simulators) simply by providing their KIM ID in the simulator input script. The KIM API and KIM Models are also distributed inbinary
OPENKIM · USING KIM MODELS · INTERATOMIC POTENTIALS AND For a detailed explanation of using KIM models with GULP, see the KIM documentation in GULP.. LAMMPS. In LAMMPS, the standard potential specification commands (pair_style, pair_coeff, bond_style, etc.) are replaced with two KIM commands: kim_init at the start of input script to specify the KIM model and initialize it and the unit system, and kim_interactions command to define the species to OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELS Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003. LJ_Shifted__MD_498634107543_004. Driver for the Lennard-Jones model uniformly shifted to have zero energy at the cutoff radius v004. LJ_Smoothed__MD_716364606252_001. Driver for the Lennard-Jones pair potential smoothed using a quadratic function v001. OPENKIM · OPENKIM DIRECTORY OF DEVELOPERS OF INTERATOMIC OpenKIM Directory of Interatomic Model Developers. The OpenKIM Directory of Interatomic Model Developers lists researchers engaged in the development of interatomic potentials and force fields. This is a free resource provided by OpenKIM to help researchers engaged in molecular simulation to connect with model developers in order to find interatomic models and to form collaborations. OPENKIM · NICOLAS BERTIN · INTERATOMIC POTENTIALS AND Contributor of the following OpenKIM content: None Developer of the following OpenKIM content: COLABFIT: COLLABORATIVE DEVELOPMENT OF DATA-DRIVEN Overview . The emergence of data-driven approaches for developing interatomic potentials promises to transform materials design and synthesis. Data-driven interatomic potentials (DDIPs) build on recent advances in machine learning to accurately model the potential energy surface of a material system by inferring its underlying functional form from a large number of quantum input configurations. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSGETTING STARTEDABOUTDOWNLOAD/UPLOADBROWSESUPPORTNOTIFICATIONS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSSEE MORE ON OPENKIM.ORGOPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · ALEXANDER STUKOWSKI · INTERATOMIC POTENTIALS AND My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University. OPENKIM · LINEARTHERMALEXPANSIONCOEFFCUBIC BCC FE TE Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 Linear thermal expansion coefficient of a bcc lattice of Fe atoms at a OPENKIM · TERSOFF LAMMPS ALBENORDLUNDNORD 2002 GAAS MO Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v002 Tersoff-style three-body potential for GaAs by Albe, Nordlund, Nord, and Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix. Tersoff LAMMPS AlbeNordlundNord 2002 GaAs MO_799020228312_002 MO_799020228312 OPENKIM · EAM DYNAMO FARKASJONES 1996 NBTIAL MO EAM potential (LAMMPS cubic hermite tabulation) for the Nb-Ti-Al system developed by Farkas and Jones (1996) v000 Interatomic potentials of the embedded-atom type were developed for the Nb-Al system via an empirical fitting to the properties of A15 Nb_3Al. The cohesive energy and lattice parameters are fitted by the potentials, which also give good agreement with experimental values for OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSGETTING STARTEDABOUTDOWNLOAD/UPLOADBROWSESUPPORTNOTIFICATIONS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSSEE MORE ON OPENKIM.ORGOPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species.OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · ALEXANDER STUKOWSKI · INTERATOMIC POTENTIALS AND My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University. OPENKIM · LINEARTHERMALEXPANSIONCOEFFCUBIC BCC FE TE Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 Linear thermal expansion coefficient of a bcc lattice of Fe atoms at a OPENKIM · TERSOFF LAMMPS ALBENORDLUNDNORD 2002 GAAS MO Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v002 Tersoff-style three-body potential for GaAs by Albe, Nordlund, Nord, and Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix. Tersoff LAMMPS AlbeNordlundNord 2002 GaAs MO_799020228312_002 MO_799020228312 OPENKIM · EAM DYNAMO FARKASJONES 1996 NBTIAL MO EAM potential (LAMMPS cubic hermite tabulation) for the Nb-Ti-Al system developed by Farkas and Jones (1996) v000 Interatomic potentials of the embedded-atom type were developed for the Nb-Al system via an empirical fitting to the properties of A15 Nb_3Al. The cohesive energy and lattice parameters are fitted by the potentials, which also give good agreement with experimental values for OPENKIM · LIST OF PROPERTIES · INTERATOMIC POTENTIALS AND The three independent isothermal elastic constants c11, c12 and c44 for a cubic crystal at a constant given temperature and stress. (The elastic constants are the 2nd derivatives of the strain energy density with respect to strain.) Results 2528. enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt. OPENKIM · GETTING STARTED WITH KIM · INTERATOMIC OpenKIM is a major open source effort funded by the NSF to develop standards and improve the reliability of molecular simulations. The OpenKIM Repository contains interatomic models (potentials and force fields), verification checks that inspect models for coding correctness, simulation codes (called "tests") that compute differentmaterial
OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · DOCUMENTATION · INTERATOMIC POTENTIALS AND FORCE KIM Digital Object Identifiers (DOIs) KIM Item Title Guidelines. KIM Item Attribution. KIM Properties Framework. kimspec.edn Reference. kimprovenance.edn Reference. Guide to potential-type and simulator-potential. OPENKIM · FEATURES OF THE OPENKIM SYSTEM · INTERATOMIC Convenience. Models curated in OpenKIM can be used directly with many major codes that conform to the KIM API. KIM Models can be easily downloaded and installed and can be used in conforming simulation codes (simulators) simply by providing their KIM ID in the simulator input script. The KIM API and KIM Models are also distributed inbinary
OPENKIM · USING KIM MODELS · INTERATOMIC POTENTIALS AND For a detailed explanation of using KIM models with GULP, see the KIM documentation in GULP.. LAMMPS. In LAMMPS, the standard potential specification commands (pair_style, pair_coeff, bond_style, etc.) are replaced with two KIM commands: kim_init at the start of input script to specify the KIM model and initialize it and the unit system, and kim_interactions command to define the species to OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELS Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003. LJ_Shifted__MD_498634107543_004. Driver for the Lennard-Jones model uniformly shifted to have zero energy at the cutoff radius v004. LJ_Smoothed__MD_716364606252_001. Driver for the Lennard-Jones pair potential smoothed using a quadratic function v001. OPENKIM · OPENKIM DIRECTORY OF DEVELOPERS OF INTERATOMIC OpenKIM Directory of Interatomic Model Developers. The OpenKIM Directory of Interatomic Model Developers lists researchers engaged in the development of interatomic potentials and force fields. This is a free resource provided by OpenKIM to help researchers engaged in molecular simulation to connect with model developers in order to find interatomic models and to form collaborations. OPENKIM · NICOLAS BERTIN · INTERATOMIC POTENTIALS AND Contributor of the following OpenKIM content: None Developer of the following OpenKIM content: COLABFIT: COLLABORATIVE DEVELOPMENT OF DATA-DRIVEN Overview . The emergence of data-driven approaches for developing interatomic potentials promises to transform materials design and synthesis. Data-driven interatomic potentials (DDIPs) build on recent advances in machine learning to accurately model the potential energy surface of a material system by inferring its underlying functional form from a large number of quantum input configurations. OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSGETTING STARTEDABOUTDOWNLOAD/UPLOADBROWSESUPPORTNOTIFICATIONS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. OPENKIM · LIST OF PROPERTIES · INTERATOMIC POTENTIALS AND The three independent isothermal elastic constants c11, c12 and c44 for a cubic crystal at a constant given temperature and stress. (The elastic constants are the 2nd derivatives of the strain energy density with respect to strain.) Results 2528. enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · SUPPORT ADDED FOR LAMMPS POTENTIALS THAT MAY Support added for LAMMPS potentials that may require reinitialization during run 20-Feb-2021 Some LAMMPS potentials must be reinitalized when the simulation box is changed during a run. OPENKIM · MIKHAIL I. MENDELEV · INTERATOMIC POTENTIALS AND Dr. Mikhail I. Mendelev. Ames Laboratory US DOE. USA. mendelev@ameslab.gov. OpenKIM Username: mendelev. OpenKIM User ID: f3251c9e-5721-45a2-a0fc-1e48977d95e2. Description of Work —. All potentials are of the EAM or Finnis-Sinclair types. A special attention is paid to the liquid structure, crystal defects and phase transformation data. OPENKIM · ALEXANDER STUKOWSKI · INTERATOMIC POTENTIALS AND My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University. OPENKIM · EAM DYNAMO ANGELOMOODYBASKES 1995 NIALH MO EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005 EAM potential for the Ni-Al-H system. Developed to look at H embrittlement in Ni, Al and their alloys, stored in LAMMPS .alloy (setfl) format. This potential produces identical results to both NiAlH_jea.eam.fs and NiAlH_jea.eam.alloy found in the LAMMPS release and dated OPENKIM · SW STILLINGERWEBER 1985 SI MO_405512056662_005 Stillinger-Weber potential for Si due to Stillinger and Weber (1985) v005 This is the original Stillinger-Weber parameterization for Si due to Stillinger and Weber (1985). The cohesive energy diamond Si obtained from this model is 4.3364 eV. This Model corresponds to the Si.sw parameter file distributed with the LAMMPS package except that Si.sw uses epsilon=2.1683 and the KIM model uses 2.1682 OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELSGETTING STARTEDABOUTDOWNLOAD/UPLOADBROWSESUPPORTNOTIFICATIONS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. OPENKIM · LIST OF PROPERTIES · INTERATOMIC POTENTIALS AND The three independent isothermal elastic constants c11, c12 and c44 for a cubic crystal at a constant given temperature and stress. (The elastic constants are the 2nd derivatives of the strain energy density with respect to strain.) Results 2528. enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt. OPENKIM · TYPES OF KIM CONTENT · INTERATOMIC POTENTIALSSEE MORE ONOPENKIM.ORG
OPENKIM · MODELS
Each "model" is a specific parameterization of an interatomic model class for a given material system (e.g. the Lennard-Jones potential for Ar). Click for more information. Choose from the tab above to sort the models in different ways. When sorting by species, you can narrow the selection to find potentials that support multiple species. OPENKIM · OBTAINING KIM MODELS · INTERATOMIC POTENTIALS The easiest option for obtaining the KIM API and KIM models is to install the openkim-models pre-compiled binary package for your preferred operating system or package manager. When you install the openkim-models package, the package manager will automatically install the KIM API shared library as a required dependency. OPENKIM · SUPPORT ADDED FOR LAMMPS POTENTIALS THAT MAY Support added for LAMMPS potentials that may require reinitialization during run 20-Feb-2021 Some LAMMPS potentials must be reinitalized when the simulation box is changed during a run. OPENKIM · MIKHAIL I. MENDELEV · INTERATOMIC POTENTIALS AND Dr. Mikhail I. Mendelev. Ames Laboratory US DOE. USA. mendelev@ameslab.gov. OpenKIM Username: mendelev. OpenKIM User ID: f3251c9e-5721-45a2-a0fc-1e48977d95e2. Description of Work —. All potentials are of the EAM or Finnis-Sinclair types. A special attention is paid to the liquid structure, crystal defects and phase transformation data. OPENKIM · ALEXANDER STUKOWSKI · INTERATOMIC POTENTIALS AND My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University. OPENKIM · EAM DYNAMO ANGELOMOODYBASKES 1995 NIALH MO EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005 EAM potential for the Ni-Al-H system. Developed to look at H embrittlement in Ni, Al and their alloys, stored in LAMMPS .alloy (setfl) format. This potential produces identical results to both NiAlH_jea.eam.fs and NiAlH_jea.eam.alloy found in the LAMMPS release and dated OPENKIM · SW STILLINGERWEBER 1985 SI MO_405512056662_005 Stillinger-Weber potential for Si due to Stillinger and Weber (1985) v005 This is the original Stillinger-Weber parameterization for Si due to Stillinger and Weber (1985). The cohesive energy diamond Si obtained from this model is 4.3364 eV. This Model corresponds to the Si.sw parameter file distributed with the LAMMPS package except that Si.sw uses epsilon=2.1683 and the KIM model uses 2.1682 OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELS OpenKIM is an interatomic potential repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. OPENKIM · GETTING STARTED WITH KIM · INTERATOMIC OpenKIM is a major open source effort funded by the NSF to develop standards and improve the reliability of molecular simulations. The OpenKIM Repository contains interatomic models (potentials and force fields), verification checks that inspect models for coding correctness, simulation codes (called "tests") that compute differentmaterial
OPENKIM · KNOWLEDGEBASE OF INTERATOMIC MODELS Overview. The Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API) defines a standard (the Portable Model Interface (PMI)) for how molecular simulators interface with interatomic models (also called potentials or force-fields). This allows a single computer implementation of a Portable Model (PM) to beused without
OPENKIM · USING KIM MODELS · INTERATOMIC POTENTIALS AND For a detailed explanation of using KIM models with GULP, see the KIM documentation in GULP.. LAMMPS. In LAMMPS, the standard potential specification commands (pair_style, pair_coeff, bond_style, etc.) are replaced with two KIM commands: kim_init at the start of input script to specify the KIM model and initialize it and the unit system, and kim_interactions command to define the species to OPENKIM · OPENKIM DIRECTORY OF DEVELOPERS OF INTERATOMIC OpenKIM Directory of Interatomic Model Developers. The OpenKIM Directory of Interatomic Model Developers lists researchers engaged in the development of interatomic potentials and force fields. This is a free resource provided by OpenKIM to help researchers engaged in molecular simulation to connect with model developers in order to find interatomic models and to form collaborations. OPENKIM · TUTORIAL ON DEVELOPING KIM TESTS USING LAMMPS The first thing we see in this script is that output/lammps.log is set as the log file. The output directory is a convention used by the KIM processing pipeline, and is automatically created when a test is run. In order to prevent a KIM test from inadvertently including artifacts and other unnecessary files in the test result it generates, all files that are to be retained as part of the test OPENKIM · NICOLAS BERTIN · INTERATOMIC POTENTIALS AND Contributor of the following OpenKIM content: None Developer of the following OpenKIM content: OPENKIM · BENJAMIN W. BEELER · INTERATOMIC POTENTIALS AND Implementer of the following OpenKIM content: None This profile is also available as: JSON, EDN, and Text Getting Started. Guide to Getting Started with KIM OPENKIM · C. DEO · INTERATOMIC POTENTIALS AND FORCE FIELDS If you would like to claim this profile for membership with OpenKIM please contact us at support@openkim.org. COLABFIT: COLLABORATIVE DEVELOPMENT OF DATA-DRIVEN Overview . The emergence of data-driven approaches for developing interatomic potentials promises to transform materials design and synthesis. Data-driven interatomic potentials (DDIPs) build on recent advances in machine learning to accurately model the potential energy surface of a material system by inferring its underlying functional form from a large number of quantum input configurations.OpenKIM
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PLEASE ENABLE JAVASCRIPT TO USE THIS SITE. Welcome to the Knowledgebase of Interatomic Models! OpenKIM is an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of interatomic models are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. Models conforming to the KIM _application programming interface_ (API) work seamlessly with major simulation codes that have adopted the KIM API standard. > "All models are wrong but some are useful." > George E. P. Box -------------------------Models Tests
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-------------------------__ NEWS
* 16-Jul-2019
kim-api-2.1.0 released! Official release the KIM API v2.1.0 package! See the documentation.
* 28-Mar-2019
kim-api-2.0.2 released! Official release the KIM API v2.0.2 package! See the documentation.
* 05-Mar-2019
KIM is hiring!
The KIM project is seeking an exceptional computational scientist for basic research and infrastructure development to shape the future of molecular simulation. News Archive | @openkimnews__ METRICS
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