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NequIP is a code for building E(3)-equivariant interatomic potentials

Best Of Atomistic Machine Learning ⭐ 203

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

Drug Computing ⭐ 131

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

Awesome Molecular Docking ⭐ 81

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

Litmatter ⭐ 55

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

Biosimspace ⭐ 48

An interoperable Python framework for biomolecular simulation.

Este repositorio debe ser el punto de partida y encuentro para cualquier investigador o estudiante que quiera comenzar a trabajar con/en la UIBCDF. Si has caído aquí por otro motivo y este material te es útil, eres más que bienvenido a usarlo e interaccionar con nosotros.

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Python Molecular Dynamics (230)

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