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pwmat:module:structure:calypso

CALYPSO

介绍

This module is the interface between PWmat and CALYPSO,CALYPSO is an efficient structure prediction method and its same-name compute software. The approach requires only chemical compositions for a given compound to predict stable or metastable structures at given external conditons, thus the CALYPSO package can be used to predict/determine the crystal structure and design the multi-functonal materials.(可用于结构搜索)

mstation 安装

mcloud 使用

pwmat/module/structure/calypso.txt · 最后更改: 2026/07/30 04:09 由 127.0.0.1