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SPICE 1.0
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@peastman peastman released this 12 Jul 18:54
· 30 commits to main since this release
1.0
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Learn about vigilant mode.

This is the initial release of the SPICE dataset. It contains over 1.1 million conformations for a variety of drug-like molecules, amino acids, dipeptides, and dimers composed of small molecules.

The attached HDF5 file contains the most commonly used data fields: conformations, energies, and forces. For a description of the file format and instructions on how to download additional data fields, see https://github.com/openmm/spice-dataset/tree/1.0/downloader.

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