espaloma
Contents:
Installation
Deploy espaloma 0.3.2 force field to parametrize your MM system
Atom typing recovery experiment.
Toy experiment: Molecular mechanics (MM) fitting on subsampled PhAlkEthOH dataset.
Quantum mechanics (QM) fitting experiment.
API Documentation
espaloma.mm
espaloma.nn
espaloma.nn.baselines
espaloma.nn.layers
espaloma.nn.layers.dgl_legacy
espaloma.nn.readout
espaloma.nn.sequential
espaloma.graphs
espaloma.data
espaloma
API Documentation
espaloma.nn
espaloma.nn.layers
View page source
espaloma.nn.layers
Modules
dgl_legacy
Legacy models from DGL.