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
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

schnetpack.transform
transform.SubtractCenterOfGeometry
View page source

transform.SubtractCenterOfGeometry

class transform.SubtractCenterOfGeometry(*args: Any, **kwargs: Any)[source]: Subtract center of geometry from positions.

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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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