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README.md
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#### LICENSE: The OMC25 dataset is provided under a CC-BY-4.0 license
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OMC25 represents the largest high quality molecular crystal DFT dataset.
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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](https://
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Here we provide the OMC25 training and validation splits. Dataset files are written as ase-db [`LMDBDatabase`](https://gitlab.com/ase/ase-db-backends/-/blob/main/ase_db_backends/aselmdb.py) objects.
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#### LICENSE: The OMC25 dataset is provided under a CC-BY-4.0 license
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OMC25 represents the largest high quality molecular crystal DFT dataset.
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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](https://pubs.acs.org/doi/10.1021/acs.jctc.5c01080) starting from molecules in the [OE62 dataset](https://www.nature.com/articles/s41597-020-0385-y). For more details on the dataset, see the [paper](https://www.nature.com/articles/s41597-026-06628-2).
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Here we provide the OMC25 training and validation splits. Dataset files are written as ase-db [`LMDBDatabase`](https://gitlab.com/ase/ase-db-backends/-/blob/main/ase_db_backends/aselmdb.py) objects.
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