Which simulation software of quantum mechanics and molecular dynamics you use most and why

01 January 1970 1 138 Report

There are lots of simulation sofwares currently. Give the most one you use and explain the reasons so that others can take a reference if he or she wants to learn.

Wang Jinkai

VASP, the most popular one with much tutorials but commercial;

MS, has a Castep module with GUI, commerical or non-commerical;

QE, the most functional one, non-commerical;

GPAW, easily to write work-flow with atomic simulation enviroment, non-commerical

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