Singlet/triplet carbene and Ag3+/Ag3- data
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These are the singlet/triplet carbene and Ag3+/Ag3- datasets generated for "SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects" (https://arxiv.org/abs/2105.00304). Included is a README.txt with instructions and an example Python script ("read_data.py") for reading the data.
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Unke, Oliver T.创建时间：
2021-07-20
