From electrons to phase diagrams with classical and machine learning potentials: automated workflows for materials science with pyiron
收藏DataCite Commons2025-05-08 更新2024-07-13 收录
下载链接：
https://edmond.mpg.de/citation?persistentId=doi:10.17617/3.VKQ3ZM
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资源简介：
This repository consists of two-datasets:
1. Used for fitting of the interatomic potentials
2. Free-energy calculations for the phase diagrams
提供机构：
Edmond
创建时间：
2023-12-08
