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

Deformcell is a python script designed to simplify and fasten routine procedure of preparing crystal structure files for calculating various mechanical properties in VASP program. The software allows users to prepare POSCAR files for calculations of different mechanical properties performing energy...

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Bibliographic Details
Published inJournal of structural chemistry Vol. 65; no. 9; pp. 1784 - 1793
Main Authors Dubok, A. S., Rychkov, D. A.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.09.2024
Springer Nature B.V
Subjects
Atomic
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Computational chemistry
Crystal structure
Crystallography
Deformation
Inorganic Chemistry
Mechanical properties
Molecular
Molecular structure
Optical and Plasma Physics
Physical Chemistry
Python
Solid State Physics
Unit cell
VASP
equation of state
Deformcell
DFT
python script
elastic moduli
computational chemistry
mechanical properties
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Summary:Deformcell is a python script designed to simplify and fasten routine procedure of preparing crystal structure files for calculating various mechanical properties in VASP program. The software allows users to prepare POSCAR files for calculations of different mechanical properties performing energy calculations of deformed crystallographic unit cells. It has been specially designed to allow users to automate unit cell deformation prior to energy calculations, making it useful both for scientific research and teaching computational chemistry applied to chemical materials sciences.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476624090099