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Summary

JARVIS-FF (Website: https://www.ctcms.nist.gov/~knc6/periodic.html )  is a repository of classical force-field/potential calculation data to help users to select the most appropriate force-field for a specific application. JARVIS-FF is a part of the NIST-JARVIS project (https://jarvis.nist.gov/).


 

Description

 

Many classical force-fields are developed for a particular set of properties (such as energies) and they may not have been tested for properties or configurations outside the training (such as elastic constants, defect formation energies or energies for metastable phases). JARVIS-FF provides an automatic framework to consistently calculate and compare basic properties, such as bulk modulus, defect formation energies, phonons, etc. that may be critical for specific molecular-dynamics simulations. JARVIS-FF relies on DFT and experimental data to evaluate accuracy.  Additional resources are available at:  

 

Screen shot of JARVIS-FF
Credit: Kamal Choudhary
Created October 24, 2017, Updated August 24, 2020