http://mcloud-doc.lonxun.com/wiki/ 2026-04-23T06:19:46+00:00 http://mcloud-doc.lonxun.com/wiki/ http://mcloud-doc.lonxun.com/wiki/_media/logo.png text/html 2024-02-06T08:16:24+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/module/structure/calypso?rev=1707207384&do=diff 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）