COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, and services for deposition, curation, and reuse.

Foundation Model for Materials - FM4M

RadonPy is a Python library to automate physical property calculations for polymer informatics.

Materials for 1-day intermediate workshop

Materials for 1-day MDAnalysis workshops

Materials for 0.5-day MDAnalysis workshops

The simplest way to run LLaMA on your local machine

Teaching Utility for Classical Atomistic Simulation.

Python script to create a web app with Dash to visualize molecular data and molecular geometries

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained …

eChem: Jupyter book on theoretical chemistry

Notes on Electronic Structure Theory (CHEM532)

Course material for an undergraduate quantum chemistry lab class

Cookiecutter template for a simple jupyter book

Python program for modelling and simulating polymers.

Example polymers for testing.

Some useful RDKit functions

A book covering the fundamentals of data visualization

A collection of interactive notebooks to explain concepts of quantum mechanics and related topics

Module 5: Open Research Software and Open Source

Module 4: Open Research Data

Module 6: Open Access to Research Papers