AlexandriaChemistry / AlexandriaChemistry/ACT
Fix chi for atoms that can make only one bond in SQE
未關閉
enhancement
- 主要語言
- C++
- 星號
- 18
- 分支
- 3
- 平均合併
- 42 分鐘
- 30 天內合併 PR
- 12
描述
When chi is fixed for e.g. H or halogen atoms, the system can still adapt by changing the delta_chi for that specific bond. This will reduce the number of free parameters to train and hopefully lead to more reproducible parameters. This should be implemented in the actgui.
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