MatterSim is developed on an enriched materials space
(a) A data explorer employed in MatterSim for generating datasets covering wide potential energy surface.
Histogram of the stress (GPa) and effective temperature (K) of:
(b) the generated materials in this work
(c) the MPF2021 dataset
(d) the Alexandria dataset.
(e) Comparative performance metrics of MatterSim across six tasks: energy prediction on MPF-TP and random-TP datasets, phonon properties including max frequency and density of states (DOS), Bulk Modulus, and inverse F1 score in MatBench-Discovery leaderboard. Lower scores indicating superior performance for all tasks.