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    52 repositories

    • finetuna

      Public
      Active Learning for Machine Learning Potentials
      Python
      •
      MIT License
      •13•67•6•4•Updated Feb 3, 2026Feb 3, 2026

    • argoflow

      Public
      Deploying Kubeflow with Argo CD
      Shell
      •220•0•0•1•Updated Nov 8, 2024Nov 8, 2024

    • uqocp

      Public
      Uncertainty quantification/estimation experiments repo for Open Catalyst Project model ensembles
      Python
      •
      MIT License
      •0•4•0•0•Updated Oct 5, 2024Oct 5, 2024

    • NuclearityCalculation

      Public
      Functions for surface nuclearity calculations given an Atoms object for a slab.
      Python
      •1•0•2•0•Updated Jun 20, 2024Jun 20, 2024

    • cas

      Public
      Jupyter Notebook
      •0•1•0•0•Updated May 1, 2024May 1, 2024

    • tmQM_wB97MV

      Public
      Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"
      Jupyter Notebook
      •1•9•0•0•Updated Apr 9, 2024Apr 9, 2024

    • wherewulff

      Public
      WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
      Python
      •
      MIT License
      •5•32•0•0•Updated Apr 8, 2024Apr 8, 2024

    • ternseg

      Public
      Ternary alloy segregation predictions with Monte Carlo simulation
      Jupyter Notebook
      •0•0•0•0•Updated Mar 19, 2024Mar 19, 2024

    • charge-density-models

      Public
      Python
      •
      MIT License
      •4•15•1•0•Updated Nov 29, 2023Nov 29, 2023

    • finetuna-2023-manuscript

      Public
      0•2•0•0•Updated Nov 7, 2023Nov 7, 2023

    • cluster_mlp

      Public
      A Genetic algorithm + active learning framework to identify the optimal metallic nanoclusters for a given number of atoms
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •3•10•1•0•Updated Oct 26, 2023Oct 26, 2023

    • finetuna_manuscript

      Public
      0•0•0•0•Updated Oct 20, 2023Oct 20, 2023

    • amptorch

      Public
      AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
      C++
      •
      GNU General Public License v3.0
      •35•61•7•0•Updated Jul 16, 2023Jul 16, 2023

    • catapalt

      Public
      CATalyst Analysis Package At Large Throughput: Dev package for high-throughput analysis tools
      Python
      •
      MIT License
      •2•0•0•1•Updated May 7, 2023May 7, 2023

    • vasp-interactive

      Public
      Jupyter Notebook
      •
      GNU Lesser General Public License v2.1
      •17•73•8•0•Updated May 4, 2023May 4, 2023

    • catlas

      Public
      files for dask parallelization of OCP energy predictions.
      Python
      •
      MIT License
      •0•4•14•2•Updated Feb 24, 2023Feb 24, 2023

    • CAMD

      Public
      Agent-based sequential learning software for materials discovery
      Python
      •
      Apache License 2.0
      •28•1•0•0•Updated Jan 10, 2023Jan 10, 2023

    • ml_catalysis_tutorials

      Public
      Jupyter Notebook
      •
      MIT License
      •1•11•0•0•Updated Oct 31, 2022Oct 31, 2022

    • math-methods-chemical-engineering

      Public
      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
      Jupyter Notebook
      •
      Creative Commons Attribution 4.0 International
      •7•25•0•0•Updated Oct 19, 2022Oct 19, 2022

    • F22-06-325

      Public
      Jupyter Notebook
      •
      Creative Commons Attribution 4.0 International
      •6•8•2•0•Updated Oct 13, 2022Oct 13, 2022

    • DOE_HER

      Public
      Jupyter Notebook
      •1•1•0•0•Updated Sep 26, 2022Sep 26, 2022

    • catlas-paper-manuscript

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Sep 8, 2022Sep 8, 2022

    • matminer-bugfix

      Public
      Fix sklearn integration issue on old matminer version
      HTML
      •
      Other
      •208•0•0•0•Updated Jun 28, 2022Jun 28, 2022

    • nitrate

      Public
      Repository for tools and code for water purification (NO3 RR)
      Jupyter Notebook
      •1•1•0•0•Updated Mar 31, 2022Mar 31, 2022

    • staged-recipes

      Public
      A place to submit conda recipes before they become fully fledged conda-forge feedstocks
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •5.8k•0•0•0•Updated Mar 30, 2022Mar 30, 2022

    • ASAP

      Public
      ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
      Python
      •
      MIT License
      •31•0•0•0•Updated Jan 25, 2022Jan 25, 2022

    • CatKit

      Public
      General purpose tools for high-throughput catalysis
      Python
      •
      GNU General Public License v3.0
      •59•0•0•0•Updated Jan 19, 2022Jan 19, 2022

    • catgym

      Public
      Surface segregation using Deep Reinforcement Learning
      Python
      •2•13•1•0•Updated Aug 30, 2021Aug 30, 2021

    • uncertainty_benchmarking

      Public
      Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.
      Jupyter Notebook
      •7•42•0•0•Updated Jun 7, 2021Jun 7, 2021

    • aflow

      Public
      Python API wrapping the AFLUX API language for AFLOW library.
      Python
      •
      MIT License
      •11•0•0•0•Updated May 17, 2021May 17, 2021