command line viewer for molecular dynamics simulations

ORCA Python Interface

AUTOBENCH: A SOFTWARE FOR AUTOMATIC BENCHMARKING CALCULATIONS IN ORCA AND GAUSSIAN

Enhanced sampling methods for molecular dynamics simulations

IQmol version 3

Colloid gtk theme for linux

vCard is a fully responsive personal portfolio website, responsive for all devices.

A Jekyll version of the "Forty" theme by HTML5 UP.

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

Jekyll theme based on Freelancer Start Bootstrap theme

A modern, minimalist portfolio template built with Astro and Tailwind CSS. Perfect for developers looking to showcase their skills, experience, and projects in a clean, professional way.

Combining SchNet, PaiNN and SHARC – Bridging the Gap between Machine Learning and Photoinduced Dynamics

Pastel version of Colloid icon theme

Colloid icon theme for linux desktops

automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

AlphaFold Meets Flow Matching for Generating Protein Ensembles

[CVPR 2025] DiG: Scalable and Efficient Diffusion Models with Gated Linear Attention

Optimizing AlphaFold Training and Inference on GPU Clusters

A Python platform to perform parallel computations of optimisation tasks (global and local) via the asynchronous generalized island model.

Tutorials to learn how to work with the RDKit

Project planning from the terminal

Programming languge based on toki pona.

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Deep learning meets molecular dynamics.