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
- Output modules
schnetpack.data
schnetpack.datasets
schnetpack.task
schnetpack.model
schnetpack.representation
schnetpack.nn
schnetpack.train
schnetpack.transform
schnetpack.md

SchNetPack

schnetpack.atomistic
atomistic.CoulombPotential
View page source

atomistic.CoulombPotential

class atomistic.CoulombPotential(*args: Any, **kwargs: Any)[source]: Basic 1/r Coulomb component. For use in schnetpack.atomistic.EnergyCoulomb.

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

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