Data from: Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface

Choudhary K, Congo FYP, Liang T, Becker C, Hennig RG, Tavazza F

Date Published: January 13, 2017

DOI: http://dx.doi.org/10.5061/dryad.dd56c

 

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Description JARVIS-FF contains the scripts used in making repository for evaluating classical force field available at http://www.ctcms.nist.gov/~knc6/periodic.html. 1) from_ctcms.py is the script to get force-fields from ctcms interatomic potential repository website (http://www.ctcms.nist.gov/potentials/) 2) ctcms_alloy.py is the scripts for setting up MPinterface (https://github.com/JARVIS-Unifies/MPInterfaces) and running LAMMPS calculation. Similar scripts have been used for other force-fields such as AIREBO,COMB, ReaxFF and so on. 3) postprocess.py is the post-procesing script after running ctcms_alloy.py 4) data.json is the classical force-field data for matrerial properties such as elastic constnats, energies. 5) get_entries_from_json.py and get_entries_from_ecjson.py is the script to compare materials project (MP) and JARVIS-FF data such as energetics, convex hull plot. Note lammps.py in MPinterfaces has been changed to MP_lammps.py. The ec.json for DFT elastic constatnt is obtained from http://datadryad.org/resource/doi:10.5061/dryad.h505v.
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When using this data, please cite the original publication:

Choudhary K, Congo FYP, Liang T, Becker C, Hennig RG, Tavazza F (2017) Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface. Scientific Data 4: 160125. http://dx.doi.org/10.1038/sdata.2016.125

Additionally, please cite the Dryad data package:

Choudhary K, Congo FYP, Liang T, Becker C, Hennig RG, Tavazza F (2017) Data from: Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface. Dryad Digital Repository. http://dx.doi.org/10.5061/dryad.dd56c
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