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Data for: Automated Generation of Structure Datasets for Machine Learning Pot...
DFT Training Data for fitting Moment Tensor Potentials for the system Mg/Al/Ca. See https://github.com/eisenforschung/mgalca-mtp-data for further notes and usage examples. -
Comparative analysis of surface phase diagrams in aqueous environment: implic...
This dataset contains relevant data for the paper "Comparative analysis of surface phase diagrams in aqueous environment: implicit vs explicit solvation models" (J. Chem. Phys....
