727 Works

Verification check of invariance with respect to atom permutations (permutation symmetry) v002

Check whether a model is invariant with respect to atom permutations that preserve species, i.e. swapping any two atoms with the same species must not change the energy or forces. This must be true for all models. The check is performed for a randomly distorted non-periodic diamond cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The energy and...

A dropout uncertainty neural network (DUNN) model driver v000

A dropout uncertainty neural network (DUNN) potential model driver, which supports running in both fully-connected mode and dropout mode. The DUNN can be used easily to quantify the uncertainty in atomistic simulations and determine the transferability of potential.

Dropout uncertainty neural network (DUNN) potential for condensed-matter carbon systems developed by Wen and Tadmor (2019) v000

A dropout uncertainty neural network (DUNN) potential for condensed-matter carbon systems with a dropout ratio of 0.1. This is an ensemble model consisting of 100 different network structures obtained by dropout. Before dropout, there are three hidden layers each containing 128 neurons; each neuron in the hidden layers has probability 0.1 of being removed from the network. By default, the model will run in the 'mean' mode where the output energy, forces, and virial are...

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for W developed by Ackland (2003) v005

Graeme J. Ackland
Finnis-Sinclair model for tungsten designed for radiation damage. Built around early simulations using DFT on point defects in W, and thermodynamics. Correctly reproduces the DFT values for self interstitials which were unknown prior to 2002. Works well for radiation damage simulations. Never published, but available along with other less-well tested potentials in cubic spline form at http://www.homepages.ed.ac.uk/gja//moldy/AMISH.txt

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Ni developed by Ackland et al. (1987) v005

Graeme J. Ackland
Finnis-Sinclair potential for Ni developed by Ackland et al. (1987). The total energy is regarded as consisting of a pair-potential part and a many body cohesive part. Both these parts are functions of the atomic separations only and are represented by cubic splines, fitted to various bulk properties. Using this potential, point defects, surfaces (including the surface reconstructions) and grain boundaries have been studied and satisfactory agreement with available experimental data has been found. An...

EAM potential (LAMMPS cubic hermite tabulation) for the Pb-Cu system developed by Hoyt et al. (2003) v005

Jeffrey Hoyt
A simple procedure is used to formulate a Cu–Pb pair interaction function within the embedded atom (EAM) method framework. Embedding, density and pair functions for pure Cu and pure Pb are taken from previously published EAM studies. Optimization of the Cu–Pb potential was achieved by comparing with experiment the computed heats of mixing for Cu–Pb liquid alloys and the equilibrium phase diagram, the latter being determined via a thermodynamic integration technique. The topology of the...

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Ni solidification developed by Mendelev et al. (2012) v05

Mikhail I. Mendelev
An EAM potential designed to simulate the solidification in Ni. This is part of a Ni-Zr potential described in the source citation.

EAM potential (LAMMPS cubic hermite tabulation) for Mg developed by Sun et al. (2006) v005

Mikhail I. Mendelev
Crystal-melt interfacial free energies (γ) are computed for hcp Mg by employing equilibrium molecular-dynamics (MD) simulations and the capillary-fluctuation method (CFM). This work makes use of a newly developed embedded-atom-method (EAM) interatomic potential for Mg fit to crystal, liquid, and melting properties. We describe how the CFM, which has previously been applied to cubic systems only, can be generalized for studies of hcp metals by employing a parametrization for the orientation dependence of γ in...

Morse potential (shifted) for Ba by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v002

Ryan S. Elliott
This is a Ba Morse Model Parameterization by Girifalco and Weizer (1959) using a high-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for Cr by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v002

Ryan S. Elliott
This is a Cr Morse Model Parameterization by Girifalco and Weizer (1959) using a high-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

EMT potential for Al developed by Jacobsen, Stoltze, and Norskov (1996) v000

Jakob Schiøtz
Effective Medium Theory (EMT) model based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap). Effective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms. The functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the...

Three-body bond-order potential by Khor and Das Sarma (1988) v000

Based on the idea that bonding energies of many substances can be modeled by pairwise interactions moderated by the local environment, we propose a new universal interatomic potential for tetrahedrally bonded materials. This potential, which uses very few parameters, should be useful, particularly for surface studies.

Three-body cluster potential for Si by Khor and Das Sarma (1988) v000

Based on the idea that bonding energies of many substances can be modeled by pairwise interactions moderated by the local environment, we propose a new universal interatomic potential for tetrahedrally bonded materials. We obtain two basic relationships linking equilibrium interatomic distances and cohesive energies to the coordination number for a large range of phases of silicon. The relationships are also valid for germanium and carbon, covering, in the latter case, double and triple carbon-carbon bonds,...

Three-body cluster potential for Si by Biswas and Hamann (1987) v000

A theory of classical two- and three-body interatomic potentials is developed. The ability of the classical potentials to model quantum-mechanical local-density-functional calculations for a wide range of silicon structures is explored. In developing classical models it was found to be necessary to perform new local-density-functional calculations for self-interstitial and layered silicon structures. The potential was derived from fits and tests to energies of bulk, surface, layered, and self-interstitial structures and is designed for tetrahedral silicon...

Morse potential (shifted) for Ni by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v003

Ryan S. Elliott
This is a Ni Morse Model Parameterization by Girifalco and Weizer (1959) using a low-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for Cu by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v003

Ryan S. Elliott
This is a Cu Morse Model Parameterization by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for W by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v003

Ryan S. Elliott
This is a W Morse Model Parameterization by Girifalco and Weizer (1959) using a low-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for Ni by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v003

Ryan S. Elliott
This is a Ni Morse Model Parameterization by Girifalco and Weizer (1959) using a high-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for Ni by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v003

Ryan S. Elliott
This is a Ni Morse Model Parameterization by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for Rb by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v003

Ryan S. Elliott
This is a Rb Morse Model Parameterization by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for Sr by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v003

Ryan S. Elliott
This is a Sr Morse Model Parameterization by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for Na by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v003

Ryan S. Elliott
This is a Na Morse Model Parameterization by Girifalco and Weizer (1959) using a high-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for Rb by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v003

Ryan S. Elliott
This is a Rb Morse Model Parameterization by Girifalco and Weizer (1959) using a low-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for Pb by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v003

Ryan S. Elliott
This is a Pb Morse Model Parameterization by Girifalco and Weizer (1959) using a high-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for Ca by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v003

Ryan S. Elliott
This is a Ca Morse Model Parameterization by Girifalco and Weizer (1959) using a low-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

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