Dataset for CH GAP interatomic potential
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下载链接：
https://zenodo.org/record/10925479
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资源简介：
This is a dataset used to train general-purpose CH GAP interatomic potential [1].
The database contains the following entries:
Dimers of carbon and hydrogen
Trimers
"Soup" structures generated during iterative training
QM9[6] molecules augmented to C and H containing molecules only
Interactive molecules generated using active learning
a-C dataset from [2]
Bulk and surface carbon structures
CH structures geneated using high pressure
创建时间：
2024-09-11
