SAKE Implementation: scale parameters for nanometer

choderalab / modelforge

Infrastructure to implement and train NNPs

https://modelforge.readthedocs.io/en/latest/

MIT License

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SAKE Implementation: scale parameters for nanometer #105

Closed wiederm closed 5 months ago

wiederm commented 5 months ago

Currently, SAKE takes as input cartesian coordinates in Angstrom. We need to adopt the internal parameters for the RBF calculation to allow input in nanometer.