Deformcell: a Python Script to Simplify and Fasten Mechanical Properties Calculations of Molecular Crystals in VASP Package for Research and Teaching Purposes

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	1784-1793
Number of pages	10
Journal	Journal of Structural Chemistry
Volume	65
Issue number	9
DOIs	https://doi.org/10.1134/S0022476624090099
Publication status	Published - Sept 2024

DFT, Deformcell, VASP, computational chemistry, elastic moduli, equation of state, mechanical properties, python script

ID: 60815594