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Philosophy

What is PhysicsML?
MolFlux

Tutorials

QM9 training
Energy and forces training
QM9 with uncertainty
Transfer learning

PhysicsML structure

PhysicsML structure
MolFlux layer
Lightning layer
Torch layer
Transfer learning

Datasets

QM datasets

Features

PhysicsML features
Add your own physicsml features

Models

PhysicsML models
Allegro
ANI
EGNN
MACE
NequIP
TensorNet
Add your own model architecture

Plugins

OpenMM
ASE

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