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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.SPAINN
  • spainn.loss
  • spainn.multidatamodule
  • calculator
SPaiNN
  • Index
  • Edit on GitHub

Index

_ | D | E | F | G | N | P | S

_

  • __init__() (loss.PhaseLossMAE method)
    • (loss.PhaseLossMSE method)
    • (loss.PhysPhaseLoss method)

D

  • dipoles (spainn.SPAINN attribute)

E

  • energy (spainn.SPAINN attribute)

F

  • forces (spainn.SPAINN attribute)

G

  • get_stats() (spainn.SPAINN method)

N

  • nacs (spainn.SPAINN attribute)

P

  • PhaseLossMAE (class in loss)
  • PhaseLossMSE (class in loss)
  • PhysPhaseLoss (class in loss)

S

  • smooth_nacs (spainn.SPAINN attribute)
  • socs (spainn.SPAINN attribute)

© Copyright 2023, C. Müller, S. Mausenberger. Revision bb7b60a4.

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