SchNetPack

Get Started

  • Installation
  • Training your first models

User guide

  • Overview
  • Configuration and CLI
  • Running MD simulations with the CLI

Tutorials

  • Preparing and loading your data
  • Training a neural network on QM9
  • Training a model on forces and energies
  • Molecular dynamics in SchNetPack
  • Force Fields for Materials

How-To

  • Batchwise structure optimization is deprecated and will be upgraded soon
  • SchNetPack Ensemble Calculator for Atomistic Simulations
  • LAMMPS Interface

Reference

  • schnetpack
  • schnetpack.atomistic
  • schnetpack.data
  • schnetpack.datasets
  • schnetpack.task
  • schnetpack.model
  • schnetpack.representation
  • schnetpack.nn
  • schnetpack.train
  • schnetpack.transform
  • schnetpack.md
SchNetPack
  • Search

© Copyright 2023, Kristof T. Schütt, Stefan S. P. Hessmann, Niklas W. A. Gebauer, Jonas Lederer, Michael Gastegger.

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