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@ulissigroup

Ulissi Group

Research group of Zack Ulissi at CMU

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  1. finetuna finetuna Public

    Active Learning for Machine Learning Potentials

    Python 45 11

  2. amptorch amptorch Public

    AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch

    C++ 59 35

  3. GASpy GASpy Public

    Python 64 33

  4. vasp-interactive vasp-interactive Public

    Jupyter Notebook 62 12

  5. catgym catgym Public

    Surface segregation using Deep Reinforcement Learning

    Python 11 2

Repositories

Showing 10 of 51 repositories
  • argoflow Public Forked from argoflow/argoflow

    Deploying Kubeflow with Argo CD

    ulissigroup/argoflow’s past year of commit activity
    Shell 0 227 0 1 Updated Nov 6, 2024
  • uqocp Public

    Uncertainty quantification/estimation experiments repo for Open Catalyst Project model ensembles

    ulissigroup/uqocp’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Oct 5, 2024
  • NuclearityCalculation Public

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

    ulissigroup/NuclearityCalculation’s past year of commit activity
    Python 0 1 2 0 Updated Jun 20, 2024
  • finetuna Public

    Active Learning for Machine Learning Potentials

    ulissigroup/finetuna’s past year of commit activity
    Python 45 MIT 11 5 4 Updated May 15, 2024
  • cas Public
    ulissigroup/cas’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated May 1, 2024
  • tmQM_wB97MV Public

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

    ulissigroup/tmQM_wB97MV’s past year of commit activity
    Jupyter Notebook 6 1 0 0 Updated Apr 9, 2024
  • wherewulff Public

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

    ulissigroup/wherewulff’s past year of commit activity
    Python 27 MIT 5 0 0 Updated Apr 8, 2024
  • charge-density-models Public
    ulissigroup/charge-density-models’s past year of commit activity
    Python 10 MIT 3 1 0 Updated Nov 29, 2023
  • finetuna-2023-manuscript Public
    ulissigroup/finetuna-2023-manuscript’s past year of commit activity
    0 0 0 0 Updated Nov 7, 2023
  • cluster_mlp Public

    A Genetic algorithm + active learning framework to identify the optimal metallic nanoclusters for a given number of atoms

    ulissigroup/cluster_mlp’s past year of commit activity
    Jupyter Notebook 7 GPL-3.0 3 0 0 Updated Oct 26, 2023
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