GASpy
amptorch
AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorchvasp-interactive
finetuna
Active Learning for Machine Learning Potentialsuncertainty_benchmarking
Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.wherewulff
WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditionsmath-methods-chemical-engineering
Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter notebooksGASpy_manuscript
catgym
Surface segregation using Deep Reinforcement Learningcharge-density-models
Cleavage_Energy_Manuscript
ml_catalysis_tutorials
cluster_mlp
A Genetic algorithm + active learning framework to identify the optimal metallic nanoclusters for a given number of atomsF22-06-325
tmQM_wB97MV
Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"catlas
files for dask parallelization of OCP energy predictions.espresso_tools
The Quantum Simulation Group (QSG) at Lawrence Livermore National Lab (LLNL) has developed various tools to manage their [Quatum Espresso](https://www.quantum-espresso.org/) calculations. The Ulissi group has ported, open-sourced, and managed these tools to Github on their behalf.OfflineAL-for-MLPs-manuscript
Physics Enabled Convergence of Offline Active Learning with Machine Learning PotentialsGASpy_regressions
Regressions performed on databases created by GASpy. It is intended to be used as a submodule of GASpy.s19-06262
numerical notes for 06-262 at CMU (spring 19)active_motif_ORR
active motif based screening to discover active, selective and stable ORR catalysts for H2O2 productioncatalyst-acquisitions
Acquisition functions for density function theory (DFT) simulations for catalyst screeningmagpie_python
Python version of magpie attribute generators.DOE_HER
nitrate
Repository for tools and code for water purification (NO3 RR)Love Open Source and this site? Check out how you can help us