A dispatcher-based analytical and visualization suite for chemical physics

cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural n…

OpenMM plugin to interface with PLUMED

An attempt to get torchmd to run on gaudis

An intuitive open-source framework specific to radical pair spin dynamics.

Structure prediction and design of proteins with noncanonical amino acids

ORB forcefield models from Orbital Materials

Differentiable, Hardware Accelerated, Molecular Dynamics

Full public release of large scale and linear scaling DFT code CONQUEST

Modular deep learning framework for chemical reactions 🧪🔥

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Tool for automatically detecting predatory journals and conferences using multiple authoritative data sources

Tools to help run ESMFold calculations

This repo provides examples of running ESMFold on Gaudi2 chips

Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)

Packmol - Initial configurations for molecular dynamics simulations

Create atomistic structures with ASE, rdkit and packmol

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

Development version of plumed 2

Resume builder for academics and engineers

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.