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gaspy_manuscript

gaspy_regressions

Regressions performed on databases created by GASpy. It is intended to be used as a submodule of GASpy.

magpie_python

Python version of magpie attribute generators.

math-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 notebooks

matminer-bugfix

Fix sklearn integration issue on old matminer version

mixedmetaloxides

ml_catalysis_tutorials

mos2_ssdna

mtt-md

Molecular Thermodynamic Theory with MD simulations

nitrate

Repository for tools and code for water purification (NO3 RR)

nuclearitycalculation

Functions for surface nuclearity calculations given an Atoms object for a slab.

offlineal-for-mlps-manuscript

Physics Enabled Convergence of Offline Active Learning with Machine Learning Potentials

open-catalyst-dataset

Workflow for creating and analyzing the Open Catalyst Dataset

s19-06262

numerical notes for 06-262 at CMU (spring 19)

sella

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

tmqm_wb97mv

Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"

uncertainty_benchmarking

Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.

vasp-interactive

wherewulff

WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions