SPaiNN Logo

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
SPaiNN
  • Overview: module code

All modules for which code is available

  • asetools.convert_db
  • asetools.generate_db
  • calculator
  • interface.aseinterface
  • interface.sharcinterface
  • loss
  • metric
  • model
  • multidatamodule
  • plotting
  • properties
  • spainn.loss

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

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