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SPICE 1.1
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@peastman peastman released this 16 Sep 05:47
· 27 commits to main since this release
1.1
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Learn about vigilant mode.

This update adds minor improvements to the downloader script: filtering of samples by force magnitude, and annotating units in the HDF5 file. The attached SPICE.hdf5 file uses the default cutoff on forces of 1 hartree/bohr.

DOI: https://doi.org/10.5281/zenodo.7084690

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