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, and developers are welcome to contribute potentials for inclusion. The potentials provided have been submitted or vetted by their developers and appropriate references are provided. While many potentials are metallic and of the embedded-atom (EAM) form, other classes of potentials (e.g., MEAM, Reax, etc.) and materials are welcome. These could include semiconductors, polymers, and/or materials like carbides.

If you do not find the element or alloy potential you are seeking, send an email to Chandler.Becker@nist.gov, and we may be able to help. This site reflects what has been submitted, so it is not a complete survey of interatomic potentials for any or all systems. Here is a list of recent requests for potentials.

If you find this website useful, including using potentials you downloaded, please cite this project in addition to the proper interatomic potential reference:

C.A. Becker, "Atomistic simulations for engineering: Potentials and challenges," in Tools, Models, Databases and Simulation Tools Developed and Needed to Realize the Vision of ICME, ASM (2011). http://www.ctcms.nist.gov/potentials

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.

WORKSHOPS

Each year since 2008, NIST has hosted workshops on "Atomistic Simulations for Industrial Needs." More information can be found here.

The 2013 workshop will be August 13-14 at NIST in Gaithersburg, Maryland. The focus of the workshop this year will be testing and validation related to interatomic potentials (force fields). We plan to discuss what to test, how to do the calculations and analysis, and ways to make effective comparisons with experimental results and reference simulations.

Registration is available at https://www.fbcinc.com/e/NIST/ASW/atreg1.aspx. Note that there is a registration fee of $93 to help cover costs. Registration is required to attend the workshop. Anyone who has not registered will not be allowed to enter the facility. Please contact the organizers if you have questions.

NIST Organizers: Chandler Becker, Fred Phelan, and Dan Siderius (Materials Measurement Laboratory)

WHAT IS NEW?

Recent additions to the repository. Please send feedback and contributions to: Chandler.Becker@nist.gov

INTERATOMIC POTENTIALS

Elements Multi-component
Ag Ag-Cu
Al Al-Cu, Al-Fe, Al-H, Al-Mg, Al-Mn-Pd, Al-Ni, Al-Pb, Al-Si-Mg-Cu-Fe, Al-Ti
Au 
  C-Fe
  C-H-O
Co 
Cs 
Cu Cu-Ag, Cu-Al, Cu-Fe, Cu-Ni, Cu-Pb, Cu-Ta, Cu-Zr
Fe Fe-Al, Fe-C, Fe-Cu, Fe-Cu-Ni, Fe-Ni, Fe-P, Fe-V
K 
Li 
Mg Mg-Al
Mo 
Na 
Nb 
Ni Ni-Al, Ni-Al-H, Ni-Cu, Ni-Fe, Ni-Zr
  P-Fe
Pb Pb-Al, Pb-Cu
Pd Pd-H
Pt 
Rb 
Ru 
Si 
Ta Ta-Cu
Ti Ti-Al
U U-Mo-Xe, UO2, (U,Pu,Np)O2
V V-Fe
W 
Zr Zr-Cu, Zr-Ni
Fictional 

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.

WEBSITE USAGE

Interatomic Potentials Repository Project website usage since April 2008.