spice-dataset
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openmm
A collection of QM data for training potential functions
The `osx` default filesystem (HFS+) is case-insensitive, which means the decision to use filename case in naming the `des370k/SDFS/` and writing out individual files using SMILES strings instead of a...
A goal for version 2 is to improve the accuracy of trained models by generating additional data. This can be done in a few ways. The simplest approach is to...
Evidently there is a 'machine learning' 'tag' on QCArchive. It could increase visibility of your dataset. https://qcarchive.molssi.org/apps/ml_datasets/ These can also be found by this command `client.list_collections(tag="machine learning")` as described in...
Just an FYI, maybe doesn't need to be an issue. Most examples missing this key appear to be in the ion pairs set.
We might consider adding a molecule set that provides coverage of post-translational modifications of proteins (e.g. phosphorylation of Ser/Tyr/Thr residues, methylation of lysines, etc.). One way to do this---which might...
Now that there is data that can be downloaded and used, it would be helpful to add a section to the `README.md` on "How to cite the Spice dataset" with...
Hi, Whilst inspecting some of the new subsets that were added in version 2, I came across some configurations where the hydrogens appear to have been ripped off their heavy...
We checked those confomations with large errors, and found that some of them may be due to unstable wavefunction solution. Using this molecule as an example  We did a...
