High-Resolution Image Synthesis with Latent Diffusion Models

Space Group Informed Transformer for Crystalline Materials Generation

Code for the paper "Language Models are Unsupervised Multitask Learners"

This is a code to generate Repeating Electrostatic Potential Extracted ATomic (REPEAT) charges to periodic systems.

PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic frameworks.

The interface to the SESAMI analysis tools

Tools to facilitate NLP of scientific literature

A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units

ORB forcefield models from Orbital Materials

Python interface for the zeo++ package

Streamlit Component for creating Speck molecular structures within Streamlit Web app.

A cheat sheet for streamlit

This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.

A markdown version emoji cheat sheet

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

An open library for the analysis of molecular dynamics trajectories

Weighted Ensemble Data Analysis and Plotting

A Newtonian message passing network for deep learning of interatomic potentials and forces

Efficient And Fully Differentiable Extended Tight-Binding

nanoGPT style version of Llama 3.1

Odoo. Open Source Apps To Grow Your Business.

Graph deep learning library for materials

Input script for Monte Carlo (GCMC) simulations