Calculation update! The crystal structure tables have been updated as they now use the current Materials Project (mp-) reference structures, and calculations that previously threw errors were re-ran after a minor bug fix.
Website Updates
new posting (2025-07-17): New neural network potential for Fe-C-H
new posting (2025-07-17): New potential for UO2 and ThO2
new posting (2025-06-27): New potential for GaP
new posting (2025-06-12): New MTP potential for Ti-Al-V
new posting (2025-06-02): New potential for CoCrFeNiMnAl thin film deposition
updated posting (2025-05-22): New version added that fixes the lattice parameter
new posting (2025-04-30): New potential for CrNiCoW
new posting (2025-03-20): New potentials for Zr-Co, Zr-Fe, and Zr-Ni
new posting (2025-02-14): New MEAM potential for Fe-Mn-Ni-Ti-Cu-Cr-Co-Al
new posting (2024-11-15): New 2NN MEAM potential for Ni-Al-Co-Ti
new posting (2024-11-15): New MPT potentials for alpha-Fe
new posting (2024-11-13): New potential for Au nanostructures on GaAs
new posting (2024-11-08): New potential for Nb precipitates in Zr
new posting (2024-11-06): New SNAP Al potential
new posting (2024-10-29): New atomic cluster expansion potentials
new posting (2024-10-29): New potential for Ni-O
new posting (2024-10-24): New ML potentials for alpha-Fe-C systems
new posting (2024-08-27): New pace potential for hydrocarbons
new posting (2024-08-21): New potential for Ba-Pd alloys
new posting (2024-07-18): New potential for Fe-Ni-Cr-Pd alloys
new posting (2024-07-11): New potential for Ni-Co-Cr HEA alloys
new posting (2024-06-20): New potentials for Cu trained for studying free surfaces
new posting (2024-04-09): New potentials for Ni-Ti, Ni-Al-Cr and Ni-Al-Nb
new posting (2024-04-04): New potential for Fe-Ni-Cr-Mn
new posting (2024-03-21): New potential for NiCl2
new posting (2024-03-13): New potential for Si-SiOx phases
new posting (2024-03-01): New potential for BCC HEAs
new posting (2024-02-21): New potential for Fe-Ni for approximating earth core conditions
new posting (2024-01-26): New potential for CoFeNiTix and CrFeNiTix high entropy alloys added
new posting (2023-12-21): New potential for W-Mo-Nb added
new posting (2023-12-14): Combined potential for Al-Hf-Nb-Ta-Ti-Zr added
new posting (2023-10-31): Empty listings added for 2012 Belashchenko liquid potentials
new posting (2023-10-31): New steel potentials
new posting (2023-10-23): New postings for liquid Li and Pb-Li
new posting (2023-09-26): New posting for W-H
new posting (2023-08-29): New posting for Ce
new posting (2023-08-24): New postings for Mg
new posting (2023-07-28): New postings for Ti and Zr
new posting (2023-07-19): New posting for Fe
new posting (2023-07-19): New posting for Sn
updated posting (2023-07-19): New version added that fixes the atomic mass of H
new posting (2023-06-08): New posting for Fe-Cu-Ni
new posting (2023-06-08): New posting for Pb
new posting (2023-05-16): New posting for Fe-C
new posting (2023-05-10): New posting for Cu-Ag-Au
new posting (2023-04-28): New posting for Fe-H to study the effect of H on bcc dislocations
new posting (2023-04-28): New postings for Gex Se1-x liquids and glasses
new posting (2023-04-10): New posting for Cu-Zn alpha brass
new posting (2023-04-10): New posting for W-ZrC
new posting (2023-02-01): New posting for In-P
new posting (2022-12-08): New postings for W-alloy potentials
new posting (2022-12-01): New postings for W-Re potentials
new posting (2022-11-04): New posting for C-H-O-N ReaxFF potential
new posting (2022-11-02): New posting for Si-O GAP potential
new posting (2022-10-04): New posting for Al-Ni systems
new posting (2022-08-26): New 2NN MEAM postings for Al alloy systems
new posting (2022-08-09): New GAP postings for HfO2 and molten LiCl, LiCl-KCl
new posting (2022-08-09): New ML postings for NiTi shape memory alloy
new posting (2022-07-07): New posting for Nb
new posting (2022-06-07): New postings for ZrB2 and HfB2
new posting (2022-05-20): New posting for Zr focusing on point defects
new posting (2022-05-09): New postings for Ag, Au and Ag-Au
new posting (2022-05-03): New posting for Fe-Cr-H potential
new posting (2022-04-15): New postings for Al and Ta PINN potentials
new posting (2022-04-06): New postings for Ni-Rh and Ni-Pd
new posting (2022-03-24): New posting for W
new posting (2022-03-11): New postings for Ti3 AlC2 and Ti3 SiC2 MAX phases
new posting (2022-02-24): New posting for Ni-Nb alloys
updated posting (2022-01-12): New version added that fixes issues with non-magnetic Fe model
new posting (2021-11-16): New posting for W to study vacancy clusters
new posting (2021-10-26): New posting for random CoCrFeMnNi alloys
new posting (2021-10-15): New postings for 2NN-MEAM Al binary alloys for room temperature and above
new posting (2021-08-27): New posting for 2NN MEAM Cu-C
new posting (2021-07-16): New posting for Bi
new posting (2021-07-16): New posting for Fe in the Earth's core
new posting (2021-07-06): New posting for Fe
new posting (2021-07-06): New posting for Fe-H
updated posting (2021-05-26): LAMMPS versions updated to replace INF and NaN values with real numbers
new posting (2021-05-26): New posting for Zr-Nb
new posting (2021-05-19): New posting for HEA Fe-Ni-Cr-Co-Cu with ZBL for radiation studies
new posting (2021-05-19): New posting for HEA Hf-Nb-Ta-Ti-Zr
new posting (2021-04-01): New posting for Pd-H-He designed for simulating He bubbles in PdH
new posting (2021-03-15): New posting for Al-Sm designed for Al3Sm alloys
updated posting (2021-03-15): Ni interaction updated to remove non-zero isolated energy
updated posting (2021-03-15): Updated tables and LAMMPS version added
updated posting (2020-12-14): A new improved version added
updated posting (2020-12-14): A new version added that fixes a small issue with the original
site change (2020-12-14): Cross-listings of potentials from the 2NN-MEAM homepage and OpenKIM have been added.
new posting (2020-11-20): New posting for Ni-Ti
new posting (2020-10-30): New posting for Fe-Ni-Cr-Co-Al for high-entropy alloys
new posting (2020-10-15): New posting for meta-atom Ta-Hf-Zr-Ti for high-entropy alloys
new posting (2020-09-24): New posting for Cu-N-Ti
new posting (2020-08-25): New posting for Au-Rh
updated posting (2020-08-07): LAMMPS-compatible version added
new posting (2020-07-30): New posting for Fe
new posting (2020-07-01): New posting for Si-Au-Al
new posting (2020-07-01): New posting for Ta-He
new posting (2020-05-19): New posting for W-Ta
updated posting (2020-03-15): Corrected parameter files for new LAMMPS versions
site change (2020-03-15): IDs added for all non-LAMMPS implementations. The handling of fictional potentials made consistent with "real" potentials.
new posting (2020-03-03): New posting for Cu-Ni
new posting (2020-03-03): New posting for Fe-Mn-Si-C: low alloy steels
updated posting (2020-01-15): Corrected parameter file
new posting (2020-01-15): New posting for coarse-grained water molecules
new posting (2020-01-15): New posting for iron
new posting (2019-12-18): New posting for Fe
new posting (2019-11-08): New postings for Ni, Ni-Co, Ni-Pd, and Fe-Ni-Cr
new posting (2019-10-18): LAMMPS implementations for SNAP Ta added (distributed by LAMMPS)
new posting (2019-10-17): New postings for Fe-Ni-Cr and Cu-Zr
updated posting (2019-09-05): Linked files were identified as being for the wrong potentials following the 31 July 2018 update. The correct files are now available.
new posting (2019-09-05): New postings for In-Ga-N
site change (2019-05-28): Broken links to files in the notes fields of listings fixed
updated posting (2019-05-28): Updated LAMMPS implementation
updated posting (2019-05-14): Correct LAMMPS implementation added
new posting (2019-05-14): New posting for ferromagnetic Fe
new posting (2019-03-22): New posting for Fe-O
new posting (2019-03-19): New posting for Fe-Ni-Cr-Co-Cu for high-entropy alloys
new posting (2019-02-21): New posting for W-Re
site change (2019-02-05): Available calculations are now separated by implementation rather than potential for version control
new posting (2019-02-04): New posting for Fe-Ni-Cr
new posting (2018-11-19): New posting for Pb
new posting (2018-11-19): New postings for Fe, V, and W
new posting (2018-11-09): New postings for Al-Ni-O comb3 library
new posting (2018-11-06): New posting for Sn
new posting (2018-11-06): New postings for Si (distributed by LAMMPS)
updated posting (2018-11-06): Proper LAMMPS-compatible version added
updated posting (2018-11-05): Improved Cu-Ta implementation and Ta elemental potential added for completeness.
new posting (2018-11-05): New posting for Si
new posting (2018-11-05): New postings for Cr and Cr-Ni
new posting (2018-11-05): New postings for Si (distributed by LAMMPS)
new posting (2018-11-01): New posting for BN extended Tersoff potential (distributed by LAMMPS)
new posting (2018-11-01): New posting for C lcbop potential (distributed by LAMMPS)
new posting (2018-11-01): New posting for Fe-Cr (distributed by LAMMPS)
new posting (2018-11-01): New posting for Si-C (distributed by LAMMPS)
new posting (2018-11-01): New posting for eim potential library (distributed by LAMMPS)
new posting (2018-11-01): New postings for Stillinger-Weber potentials (distributed by LAMMPS)
new posting (2018-11-01): New postings for Vashista-style potentials (distributed by LAMMPS)
new posting (2018-11-01): New postings for edip Si and Si-C (distributed by LAMMPS)
updated posting (2018-10-12): LAMMPS implementation for ADP Al-Cu added (distributed by LAMMPS)
new posting (2018-10-12): New postings for analytical BOP potentials (distributed by LAMMPS)
new posting (2018-10-10): New postings for Ga-As and Ga-N
new posting (2018-10-10): New posting for B-N-C (taken from LAMMPS distribution)
new posting (2018-10-10): New posting for Ge (taken from LAMMPS distribution)
new posting (2018-10-10): New posting for Si-O
new posting (2018-10-10): New postings for Si-C
new posting (2018-10-10): New postings for classic Tersoff Si, Si-C and Si-Ge
new posting (2018-10-05): New posting for Cu-Ni (taken from LAMMPS distribution)
new posting (2018-10-05): New posting for universal Ag-Au-Cu-Ni-Pd-Pt added from existing postings for completeness.
new posting (2018-10-05): New postings for Al (taken from LAMMPS distribution).
updated posting (2018-10-05): Updated publication information
new posting (2018-10-04): New posting for Al-Cu-H
new posting (2018-10-04): New postings for Ag, Au, Cu, Ni, Pd, Pt, and universal Ag-Au-Cu-Ni-Pd-Pt (taken from LAMMPS distribution)
updated posting (2018-10-03): Corrected version that fixes energies of compact structures by extending tabulated rho
site change (2018-10-03): New navbar, requests and recent changes updated and rebuilt
updated posting (2018-09-28): Updated publication information
new posting (2018-09-20): New posting for Pb-Sn
new posting (2018-08-19): Added new implementation that corrects cutoff, conservation issues
new posting (2018-08-19): New posting for Mg-H
updated posting (2018-08-19): Updated publication information
updated posting (2018-07-31): Added LAMMPS-compatible format
site change (2018-07-31): Complete overhaul of website. New layout. The potential listings format is now standardized and potentials are (once again) listed in reverse publication date order. Abstracts have been added for all references. The property calculation methods and how the calculation information is displayed has been changed. Documentation for the atomman and iprPy Python packages are now included.
new posting (2018-07-31): New posting for Ag-Ni
new posting (2018-07-31): New posting for Au
new posting (2018-07-31): New posting for Mg-Al-Zn
updated posting (2018-07-31): Updated publication information
updated posting (2018-05-17): Improved implementations that fix precision rounding issues
new posting (2018-05-17): New posting for Au-Pt
new posting (2018-05-17): New postings for Cu, Fe and Ni
updated posting (2018-05-17): Updated publication information
new posting (2018-04-09): New posting for Si-U
new posting (2018-03-20): New posting for Be-O
new posting (2018-03-20): New postings for Fe-Cr-W and Fe-W
updated posting (2018-03-20): Updated publication information
new posting (2018-02-20): New posting for Tb
new posting (2018-02-15): New posting for Ni-Ti-V
new posting (2017-12-18): New posting for U-Mo
updated posting (2017-11-13): Added LAMMPS-compatible formats that include short-range interactions for radiation studies
updated posting (2017-11-13): Added new LAMMPS-compatible versions that include short-range interactions for radiation studies
updated posting (2017-11-13): Changed publication information with new citation and added new LAMMPS conversions that remove a spurious oscillation period
retraction (2017-11-13): LAMMPS-compatible format retracted as it was identified as having an incorrect functional form
new posting (2017-11-13): New posting for Au-Si
new posting (2017-11-13): New posting for Cu
new posting (2017-11-13): New posting for Fe-Cr
new posting (2017-11-13): New posting for W-Re
new posting (2017-10-12): New posting for Au
new posting (2017-10-12): New posting for Cu-Zr
updated posting (2017-10-12): Updated comments and composition description (from Fe-Mn to TWIP) to address confusion about appropriate use of the potential
updated posting (2017-08-23): Added LAMMPS-compatible format
new posting (2017-08-02): New posting for Li-S
new posting (2017-05-25): New postings for Cu, Fe and Ni
new posting (2017-02-25): New postings for Au and Al
new posting (2017-02-24): New postings for Fe-Mg
new posting (2017-02-01): New posting for Ce-O
new posting (2017-02-01): New postings for Fe
new posting (2017-02-01): New postings for W
updated posting (2017-02-01): Updated publication information
new posting (2016-12-19): New posting for Ni-Nb
new posting (2016-12-19): New posting for Zr-Nb
new posting (2016-12-02): New posting for Uranium Mononitride
new posting (2016-10-24): Added additional file to generate temperature-dependent potentials based on 2016--Mendelev-M-I-Underwood-T-L-Ackland-G-J--Ti-1 and 2016--Mendelev-M-I-Underwood-T-L-Ackland-G-J--Ti-2
updated posting (2016-10-24): Updated publication information
new posting (2016-09-12): New posting for Be
updated posting (2016-08-17): Updated publication information
new posting (2016-07-27): New posting for Ni-Ti
new posting (2016-07-21): New postings for Ti
new posting (2016-07-05): New posting for Au
new posting (2016-06-10): New posting for Ti-O
new posting (2016-03-28): New postings for W-H-He
site change (2016-03-11): Updated reference to GULP format in the FAQ section
site change (2015-12-24): DOIs and hyperlinks added to citations for easy access of papers and citation validation
updated posting (2015-12-23): Updated publication information and some LAMMPS compatible versions added
new posting (2015-12-18): New posting for fictional Mg
updated posting (2015-12-15): Updated versions added that correct an issue with the cutoff distance for Co interactions
updated posting (2015-10-28): Updated publication information
updated posting (2015-10-08): Corrected file for MCu1_MendelevM_2014.eam.fs
new posting (2015-09-24): New posting for Fe-Ti-C
new posting (2015-08-27): New posting for Fe-Cr
new posting (2015-08-26): New posting for U-Zr
new posting (2015-08-26): New postings for fictional Cu to supplement the previously available ones in 2015--Borovikov-V-Mendelev-M-I-King-A-H-LeSar-R--fictional-Cu
updated posting (2015-08-26): Updated publication information
updated posting (2015-06-13): Updated publication information
updated posting (2015-05-05): Updated publication information
new posting (2015-02-23): New postings for fictional Na
new posting (2014-12-05): New posting for UO2
new posting (2014-11-24): New postings for fictional Cu
new posting (2014-11-17): New posting for Na
updated posting (2014-11-17): Updated comments
new posting (2014-10-24): Added additional files
updated posting (2014-07-28): Added additional files
new posting (2014-07-08): New posting for Fe-C
new posting (2014-07-02): New posting for C-H saturated hydrocarbons
new posting (2014-07-02): New posting for Ni-Zr
new posting (2014-07-01): New posting for Nb-Ti-Al
site change (2014-05-28): Added links to Byeong-Joo Lee's 2NN MEAM web page and Howard Sheng's EAM page to the list of external resources
new posting (2014-05-02): New posting for Mo
new posting (2014-04-28): New posting for Fe-C
new posting (2014-04-09): New postings for Pd-Ag-H
new posting (2014-02-15): New postings for Ta
new posting (2014-01-24): New posting for Fe-Ni-Cr for point defects
new posting (2014-01-24): New posting for W
new posting (2014-01-17): New postings for Ni-Al-Co and the related binaries Al-Co and Co-Ni
updated posting (2014-01-17): Updated comments to note error in Ta elastic constants
new posting (2014-01-08): New posting for Fe-Ni-Cr for dislocations
new posting (2013-09-11): New posting for Zn-Cd-Hg-S-Se-Te II-VI semiconductor compounds
new posting (2013-07-06): New posting for AgTaO3
updated posting (2013-05-31): Updated publication information
new posting (2013-03-14): New posting for U-Mo-Xe
new posting (2013-01-18): New posting for U
updated posting (2012-10-29): Updated publication information
new posting (2012-10-22): New posting for Co
new posting (2012-08-08): New posting for Al
new posting (2012-07-06): New posting for Al-Si-Mg-Cu-Fe
updated posting (2012-05-11): Updated publication information
new posting (2012-04-26): New posting for Al-Mn-Pd
updated posting (2012-01-31): Corrected MOx potential and additional notes
new posting (2011-06-22): New postings for UO2 and MOx
new posting (2011-03-24): New posting for Pd-H
new posting (2011-03-16): New posting for Al
new posting (2011-03-16): New posting for Al-Cu
new posting (2011-02-21): New posting for Au
new posting (2010-10-26): New posting for Al-H
new posting (2010-10-26): New postings for Ni and Ni-Zr
new posting (2010-10-14): New posting for Cu
new posting (2010-10-12): New postings for Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, Zr, and their alloys
new posting (2010-07-14): New posting for Nb
new posting (2010-07-02): New posting for Fe
updated posting (2010-05-07): Updated publication information
new posting (2010-04-21): New posting for fictional Al
new posting (2010-04-05): New postings for Al-Pb and Ta
new posting (2010-03-18): New posting for Fe-Cu-Ni
new posting (2010-02-03): New posting for Si
new posting (2010-01-22): New posting for Cu-Ta
updated posting (2010-01-11): Updated publication information
new posting (2009-12-22): New posting for Fe-Ni
updated posting (2009-12-15): Updated publication information
new posting (2009-12-10): New postings for Fe and Cu
new posting (2009-12-01): New posting for Ti
new posting (2009-12-01): New posting for Ti-Al
new posting (2009-09-30): New posting for Ni-Al
new posting (2009-08-18): New posting for Cu-Ag
new posting (2009-08-12): New posting for C-H-O
Date Created: October 5, 2010 | Last updated: July 17, 2025