OMC25 represents the largest high quality molecular crystal DFT dataset. OMC25 was generated at the PBE-D3 level of theory as implemented in Vienna Ab initio Simulation Package (VASP). OMC25 includes structures sampled from relaxation trajectories of molecular crystals generated by Genarris 3.0 starting from molecules in the OE62 dataset. For more details on the dataset, see arXiv.
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The paper "Open Molecular Crystals 2025 (OMC25) Dataset and Models" on arXiv (ID: 2508.02651) is authored by a team that includes researchers affiliated with Meta (Facebook) AI Research.
The OMC25 dataset is provided under a CC-BY-4.0 License.
