ACE models used in the manuscript titled "Atomic cluster expansion modelling of vacancy energetics in Pt-Au alloy"
收藏Figshare2025-11-10 更新2026-04-08 收录
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https://figshare.com/articles/dataset/ACE_models_used_in_the_manuscript_titled_Atomic_cluster_expansion_modelling_of_vacancy_energetics_in_Pt-Au_alloy_/30577157/1
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资源简介：
This data repository contains the ACE models generated as a part of iterative procedure for predicting vacancy formation energies at bulk and sigma5 GB sites.<br>Use these models along with the script provided at the GitHub repo here: https://github.com/hari-ushankar/PtAu-ACE
提供机构：
Umashankar, Hariharan
创建时间：
2025-11-10
