Initial MatPES dataset

MatPES is an initiative by the Materials Virtual Lab and the Materials Project to address critical deficiencies in such PES datasets for materials. The initial v2025.1 release comprises ~400,000 structures from 300K MD simulations. This dataset is much smaller than other PES datasets in the literature and yet achieves comparable or, in some cases, improved performance and reliability on trained FPs.

MatPES-PBE-2025.1.json.gz

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MatPES-R2SCAN-2025.1.json.gz

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