Data for: Bulk and Surface Properties of Gypsum: A Comparison between Classical Force Fields and Dispersion-Corrected DFT Calculations

Name: Data for: Bulk and Surface Properties of Gypsum: A Comparison between Classical Force Fields and Dispersion-Corrected DFT Calculations
Creator: Mohammad Khalkhali
Published: 2019-04-02T11:11:57.141Z
Keywords: Computational Materials Science

Khalkhali, Mohammad

doi:10.17632/7rgm84xf5t.1

Data for: Bulk and Surface Properties of Gypsum: A Comparison between Classical Force Fields and Dispersion-Corrected DFT Calculations

Published: 2 April 2019| Version 1 | DOI: 10.17632/7rgm84xf5t.1

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LAMMPS input files to run molecular dynamics simulations for gypsum with different force fields.

Data for: Bulk and Surface Properties of Gypsum: A Comparison between Classical Force Fields and Dispersion-Corrected DFT Calculations

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