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rhjvanworkum's Projects

amptorch icon amptorch

AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch

autode icon autode

automated reaction profile generation

casschnet icon casschnet

SchNetPack - Deep Neural Networks for Atomistic Systems

chemprop icon chemprop

Message Passing Neural Networks for Molecule Property Prediction

codingchemistry icon codingchemistry

A Typescript-React-Redux Frontend Application that serves a bunch of my personal projects like, molecular-art, simple-md-simulator, mo-viewer & PESsenger

equivariant-nn-zoo icon equivariant-nn-zoo

A library for building equivariant neural networks and a zoo of implementations & examples.

homeexaminator icon homeexaminator

A Python/Flask based online examination program using Computer Vision

pyesm icon pyesm

Basic Molecular Quantum Chemistry package in python

pyscf icon pyscf

Python module for quantum chemistry

simplemd icon simplemd

A simple Molecular Dynamics project, including the LJ soft fluid model and TIP-4P water model

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