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.readout
espaloma.nn.sequential
espaloma.graphs
espaloma.data
espaloma
API Documentation
espaloma.nn
View page source
espaloma.nn
Modules
baselines
layers
readout
sequential
Chain mutiple layers of GN together.