OneScience-Group/DMC

DMC Dataset Description DMC is a solvent XTB extxyz dataset for introductory training examples. It contains atomic coordinates, energies, and forces for carbonate molecular systems (VC, EC, PC, DMC, EMC, and DEC) in different configurations, and serves as a standard introductory benchmark dataset for learning and validating machine-learning interatomic potential methods. The training file solvent_xtb_train_200.xyz contains 203 frames (200 training configurations + 3… See the full description on the dataset page: https://huggingface.co/datasets/OneScience-Group/DMC.