SPaiNN

Get Started

Installation
Excited State Dynamics

User Guide

Main Tasks and Overview
Data pipeline
Models
Interface between SchNetPack and SHARC

Tutorials

SPaiNN Workflow Example

SPaiNN

spainn.properties
spainn.multidatamodule
spainn.asetools
spainn.model
spainn.loss
spainn.metric
spainn.calculator
spainn.plotting
spainn.interface
spainn.cli
- train()

SPaiNN

spainn.cli
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spainn.cli

cli.train(config: omegaconf.DictConfig): General training routine for all models defined by the provided hydra configs.

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© Copyright 2023, C. Müller, S. Mausenberger.

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