This websites contains the data for evaluation of interatomic potentials/force-fields (used in Molecular dynamics and Monte-carlo simulations). LAMMPS calculation were done using MPinterface code and in.elastic scripts on the atomic crystal structures downloaded from Materials Project using their REST API service. Force-fields were downloaded from Interatomic Potential Repository (IPR) and LAMMPS .Please note that the starting lattice parameters of crystal structures were taken from density functional theory (DFT) and not from experiments. Generic minimization parameters were chosen for LAMMPS run rather than testing them for each individual case such as energy convergence criterion and so on. Hence, there are chances that the calculation gets trapped in a local energy minima. Results with 'na' represent that the calculation might not have reached energy minima. Please read carefully the assumptions taken during calculations in the in.elastic script and use the data at your own risk ! NIST Disclaimer
FORCE-FIELDS: EAM, EIM, MEAM, AIREBO, REAXFF, COMB, COMB3, TERSOFF, SW for 3248 LAMMPS calculations.
HINT: Typically any force-field based calculation with density functional theory based energy above convex hull (E_hull_mp) = 0 (stable structure) should have reasonable cohesive energy (EN/atom) and non-negative elastic constants (dynamically stable). Corresponding DFT based elastic constnat and cohesive energy data data should be available by clicking the mp-* value. .
Now, JARVIS-FF is listed as a Pre/post tool for LAMMPS .
Enter element A, A-B, A-B-C in the Search box and click search or click A, A+B, A+B+C in the periodic table and then click search. To refresh a selection press Refresh button. After element(s) selection, click on Calc-# to get detailed results. Click on mp-# to go to respective materials project link or OQMD link for bulk materials, wherever applicable.
MONOATOMIC: Ag, Al, Au, B, Br, C, Cd, Cl, Co, Cr, Cs, Cu, F, Fe, Ga, Ge, H, Hf, Hg, K, Li, Mg, Mo, N, Na, Nb, Ni, O, P, Pb, Pd, Pt, Rb, Ru, S, Se, Si, Sm, Ta, Te, Ti, U, V, W, Xe, Zn, Zr.
BINARIES: Ag-Cu, Ag-Pd, Al-Co, Al-Cu, Al-Fe, Al-H, Al-Mg, Al-Nb, Al-Ni, Al-O Al-Sm, Al-Ti, B-C, B-N, Br-Cl, Br-Cs, Br-F, Br-K, Br-Li, Br-Na, Br-Rb, C-Fe, C-H, C-N, C-O C-V, Cd-Hg, Cd-S, Cd-Se, Cd-Te, Cd-Zn, Cl-Cs, Cl-F, Cl-K, Cl-Li, Cl-Na, Cl-Rb, Cr-Ni, Cs-F, Cs-K, Cs-Rb, Cu-H, Cu-O, Cu-Si, Cu-Ti, Cu-Zr, F-K, F-Li, F-Na Fe-H, Fe-Ni, Fe-O, Fe-P, Fe-V, Ga-N, H-N, H-Ni, H-O, H-Pd, H-Zn, H-Zr, Hf-O, Hf-Si, Hg-S, Hg-Se, Hg-Te, Hg-Zn, K-Na, K-Rb, Li-Na, Li-Rb, Mo-U, N-O Nb-Ti, Ni-Zr, O-Si, O-Ti, O-V, O-Zn, O-Zr, S-Se, S-Zn, Se-Zn, Te-Zn.
TERNARIES: B-C-N, Br-Cs-F, Br-Cs-Li, Br-F-K, Br-F-Rb, Br-Li-Rb, C-Cu-O, C-Fe-O, C-H-N, C-H-O, C-O-V, Cd-S-Zn, Cd-Te-Zn, Cl-Cs-Li Cs-F-Li, Cu-H-O, Cu-O-Si, Cu-O-Ti, F-Li-Rb, Fe-H-O, H-N-O, H-O-V, H-O-Zn.
If you find the website useful in your research work, please cite Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface
Francesca Tavazza (NIST), Carelyn E. Campbell (NIST), Faical Yannick P. Congo (NIST), Aidan Thompson(SNL), Steve Plimpton (SNL), Tao Liang (PSU), Chandler Becker (NIST), Richard G. Hennig (UF), Atsushi Togo (KU), Yuri Mishin (NIST), James Warren (NIST), Kristin Persson (LBNL), Joseph Montoya (LBNL), Arunima Singh (NIST), Kiran Mathew (LBNL), Lucas M. Hale (NIST), Zachary T. Trautt (NIST), Susan B. Sinnott (PSU), Simon R. Phillpot (UF).