Force fields produced by the Open Force Field Initiative

This work presents the FALCON (Fast Active Learning for Computational ab initio mOlecular dyNamics) calculator where the ML model is trained on-the-fly (OTF) and uses its own uncertainty estimation…

OpenMM plugin to interface with XTB

A beautiful, simple, clean, and responsive Jekyll theme for academics

A project (and object) for storing, manipulating, and converting molecular mechanics data.

OpenMM QM/MM

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations

RDKit related blog posts, notebooks, and data.

a Python program for running QM/MM simulations using Q-Chem and OpenMM

AssemblyCpp v5

MDDG is a lightweight Python code that allows MD trajectories to be visualised in terms of disconnectivity graphs.

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

A black hole for Internet advertisements

Torch-native, batchable, atomistic simulations.

"AI-Trader: Can AI Beat the Market?" Live Trading Bench: https://ai4trade.ai Tech Report Link: https://arxiv.org/abs/2512.10971

Application to assign secondary structure to proteins

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

Equivariant machine learning interatomic potentials in JAX.

Making Protein folding accessible to all!

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

A Library for Gaussian Processes in Chemistry

Atomistic machine learning models you can use everywhere for everything

Simulation inputs and analysis code for the pre-print titled: "Multiscale model of tautomeric Guanine-Cytosine mutagens in the PcrA Helicase-DNA complex"

ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encoder-decoder Transformer and a Chain-of-Reaction (CoR) notation.