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allegro

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

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

computational_chemistry

Files used in TMP Chem videos on computational chemistry

dscvae-for-drop-coalescence

geom3d

Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

grand

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

happydeeplearning

Practice of https://zh.d2l.ai/

imae

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

matdeeplearn

MatDeepLearn, package for graph neural networks in materials chemistry

md_ljp

An elementary MD simulation program written in python

ml_animated

Use animation to explain machine learning

ml_molsim_2024

Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)

mof_screen

High-throughput DFT of MOFs using ASE/VASP

molsim2024

nequip

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

openstl

OpenSTL: A Comprehensive Benchmark of Spatio-Temporal Predictive Learning

ops_tutorial

Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling

qmof

The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

quickff

A Python code to quickly derive ab initio parameterized force fields.

raspa2

Classical molecular simulation code

udlbook

Understanding Deep Learning - Simon J.D. Prince

uni-mof