It contains reference training and test set configurations (and corresponding energy, forces, and virial stress values) for ZIF-8 and MOF-5.

NIAID Data Ecosystem90

Data for: Performance of two complementary machine-learned potentials in mode...

机器学习势函数

化学模拟

Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the...

B2FIND60

MTP as a promising tool to study diffusion - processed data

机器学习势函数

材料扩散研究

This is an example of the output files of a typical MTP active learning on-the-fly calculation (see the raw data for details).

Mendeley Data30

Data for: Performance of two complementary machine-learned potentials in mode...

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