Dear LAMMPS-users
Please find the link for “JARVIS database for MD potential calculations on DFT geometries”:
http://www.ctcms.nist.gov/~knc6/periodic.html
Present version consists of 3248 LAMMPS elastic constant calculations for evaluation of force-fields/potentials. The goal of the project is to provide an easy-look up table for force-fields. Force-fields/potentials were obtained from NIST-CTCMS website and LAMMPS-potential folder. Corresponding geometrical structures were obtained from Materials Project website (https://www.materialsproject.org/ ). The handling and conversion of DFT to LAMMPS format, automatic input file preparation, database generation and uploading to website were done with JARVIS-FF (now available on github https://github.com/JARVIS-Unifies/JARVIS-FF ) . We also provide tools for comparing DFT elastic constants and convex hull plots with LAMMPS calculations on the github page. All the input files for calculations are available in zipped format for data-reproducibility feature, which is an essential characteristic for NIST’s Materials Genome Initiative project. The website is mobile-friendly and I have thoroughly tested it on Windows and Android OS, but feel free to let me know if you some issues.
In the development version (http://www.ctcms.nist.gov/~knc6/JLAMMPS.html ), we have more than 16000 calculations (still increasing) for elastic constant, surface energy, vacancy formation energies, phonon density of states and band-structure. We are going to add thermal conductivity, diffusivity and other materials properties soon.
All of the data is publicly available under GNU license provided appropriate citations are given.
JARVIS is also listed among the Pre/post-processing tools at LAMMPS website http://lammps.sandia.gov/prepost.html.
I have made this project recently, so I welcome all the basic as well as expert comments to improve the qualitative and quantitative features of the repository.
Best Regards
Kamal Choudhary
Is this just for solid state calculations? It’s not clear if you used existing DFT based FF or built your own doing your own DFT calculations. Would you please clarify?
Thanks.
Jim
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Is this just for solid state calculations?
Yes. We are going to extend it to the protein structures soon.
It’s not clear if you used existing DFT based FF or built your own doing your own DFT calculations. Would you please clarify?
I didn’t use any new DFT based FF. All of the force-fields were obtained from NIST-CTCMS potential website (http://www.ctcms.nist.gov/potentials/) or LAMMPS potential folder (https://github.com/lammps/lammps/tree/master/potentials) automatically. I didn’t do any DFT calculation for this project myself. Instead all the DFT geometries were obtained from Materials Project, which is a DFT repository for around million of DFT calculations .
For example, let’s take Mishin-Ni-Al.alloy potential. JARVIS-FF obtained all the DFT structure information for Ni-Al (single and binary systems) from materials project in VASP’s POSCAR format, converted into LAMMPS format, wrote all the input files and did the calculation automatically.
However, please note there is a completely new JARVIS-DFT project geared towards 2D, solar and thermoelectric material database, which has no link (at present) to JARVIS-FF.
Hope that helps.
Best Regards
Kamal Choudhary