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Keras Neural Graph Fingerprint
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41
Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
Geomconvert
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22
A python utility to convert between XYZ and Z-matrix geometries.
Occupation Matrix Control In Vasp
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9
Occupation matrix control modification VASP
Comet Pytorch
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5
COMET(Chemically Omnipotent Molecular Encoder from Transformer). Pre-trained GCN molecular encoder with atom-masking pre-training tasks
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