TY - JOUR

T1 - Deformcell: a Python Script to Simplify and Fasten Mechanical Properties Calculations of Molecular Crystals in VASP Package for Research and Teaching Purposes

AU - Dubok, A. s.

AU - Rychkov, D. a.

N1 - This work was supported by the RSF (Russian Science Foundation) project 23-73-10142 (https://rscf.ru/en/project/ 23-73-10142/).

PY - 2024/9/1

Y1 - 2024/9/1

N2 - 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.

AB - 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.

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85205968686&origin=inward&txGid=0109459c42fa78f945449f5c46b6cd4c

U2 - 10.1134/S0022476624090099

DO - 10.1134/S0022476624090099

M3 - Article

VL - 65

SP - 1784

EP - 1793

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 9

ER -