Interatomic Potentials Repository Project

Overview

This repository provides a source for interatomic potentials (force fields) and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability. Users are encouraged to download interatomic potentials. The potentials provided have been submitted or vetted by their developers and appropriate references are provided.

Please note that, due to the wide range of interatomic potential functions and formats, it is the user's responsibility to check that the interatomic potentials produce expected results. More information can be found in the FAQ.

Please send feedback and contributions to: Chandler.Becker@nist.gov

Interatomic Potentials

Elements	Multi-component
Ag	Ag-Cu
Al	Al-Cu
	Al-Fe
	Al-Mg
	Al-Ni
Au
	C-Fe
	C-H-O
Cs
Cu	Cu-Ag
	Cu-Al
	Cu-Ni
	Cu-Pb
	Cu-Zr
Fe	Fe-Al
	Fe-C
	Fe-Ni
	Fe-P
	Fe-V
K
Li
Mg	Mg-Al
Mo
Na
Nb
Ni	Ni-Al
	Ni-Al-H
	Ni-Cu
	Ni-Fe
	P-Fe
	Pb-Cu
Pd
Pt
Rb
Ru
Ta
Ti
V	V-Fe
W
Zr	Zr-Cu

NOTES

See the FAQ for information on interatomic potential and file formats.
Many alloys are listed under both A-B and B-A for convenience. The order of elements in the interatomic potential files is often set by the potential developers, so it is up to the user to be sure the correct types are set in the simulation program. For example, a potential may specify that element A is atomic type 1 and element B is atomic type 2, and the user will need to decide whether this ordering must be maintained in the simulation input files.
The order of interatomic potential files for each element or alloy is reverse-chronological by publication date.
References for the interatomic potentials can be found here or with the potentials available for download.

Activities

NIST hosted workshops in 2008 and 2009 on "Atomistic Simulations for Industrial Needs." More information can be found here.