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: 2024/02/06 16:16 由 pengge
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