Stars
Use Materials Project simulations to estimate acid stability of candidate catalysts for the oxygen evolution reaction
Emacs package for highlighting uncommitted changes
Dealing with slabs for first principles calculations of surfaces
An implementation of Tiny Recursive Models (TRM)
Scripts for the paper 'Adsorption energies are necessary but not sufficient to identify good catalysts'.
LaTeX Submission template for the American Chemical Society
Python library for modeling contrails and other aviation climate impacts
A Python module for reading data from a plot provided as SVG file.
Package for systematic insights into materials discovery models’ performance through standardized chemical cross-validation protocols
Flow matching for accelerated simulation of atomic transport
Automatically commit and push changed files back to GitHub with this GitHub Action for the 80% use case.
Quickly rewrite git repository history (filter-branch replacement)
automated computational tool streamlining the development and analysis of blue phosphorescent materials
Awesome papers related to generative molecular modeling and design.
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
CO2 catalysis project with Mila and UBC
existing state-of-the-art GNN models for energy and force prediction tasks, combined with MD calculator through LAMMPS
Graph Neural Network for Projected Density of States Prediction
Pythonic tool for orchestrating machine-learning/high performance/quantum-computing workflows in heterogeneous compute environments.