Data for 'From Crystal Structure Prediction to Polymorphic Behaviour: Monte Carlo Threshold Mapping of Crystal Energy Landscapes'
收藏DataCite Commons2026-01-23 更新2026-05-07 收录
下载链接：
https://eprints.soton.ac.uk/508451/
下载链接
链接失效反馈官方服务：
资源简介：
The following data for the publication 'From Crystal Structure Prediction to Polymorphic Behaviour: Monte Carlo Threshold Mapping of Crystal Energy landscapes' is provided:
- CSP landscapes (SQLite database, contents of the database are provided as a CSV file and the putative crystal structures in a single CIF file)
- Disconnectivity graphs (provided in the GML format)
- A file with the packing motif (herringbone, sandwich herringbone, beta, gamma) of the crystal structures within 30 kJ/mol of the global energy minimum of the MCT algorithm trajectories
提供机构：
University of Southampton
创建时间：
2026-01-23
