micaela-matta

dalai

The simplest way to run LLaMA on your local machine

dataviz

A book covering the fundamentals of data visualization

torchani

Accurate Neural Network Potential on PyTorch

cookiecutter-jupyter-book

Cookiecutter template for a simple jupyter book

useful_rdkit_utils

Some useful RDKit functions

quantum-mechanics

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

echem

eChem: Jupyter book on theoretical chemistry

Module-5-Open-Research-Software-and-Open-Source

Module 5: Open Research Software and Open Source

Course-QuantumChemistryLab

Course material for an undergraduate quantum chemistry lab class

pylj

Teaching Utility for Classical Atomistic Simulation.

pysoftk

Python program for modelling and simulating polymers.

CHEM532-ElectronicStructure-Notes

Notes on Electronic Structure Theory (CHEM532)

Module-6-Open-Access-to-Research-Papers

Module 6: Open Access to Research Papers

Module-4-Open-Research-Data

Module 4: Open Research Data

molecular_data_explorer

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

fchic

polymer_examples

Example polymers for testing.

Reaxtica

MDAnalysisWorkshop2023

Materials for the 2023 (and maybe beyond) MDAnalysis workshops