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    48 repositories

    • mikimo

      Public
      A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.
      chemistrycomputational-chemistrychemical-kinetics
      chemistrycomputational-chemistrychemical-kineticscatalystchemistry-solverchemical-reactionscatalysis
      Python
      •3•15•0•0•Updated Apr 24, 2026Apr 24, 2026

    • Q-stack

      Public
      Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
      Python
      •
      MIT License
      •7•19•7•2•Updated Apr 23, 2026Apr 23, 2026

    • NaviDiv

      Public
      Python
      •
      MIT License
      •3•2•0•0•Updated Apr 19, 2026Apr 19, 2026

    • MolCraftDiffusion

      Public
      A 3D Molecular Generation Framework for Data-driven Molecular Applications.
      aichemistrycheminformatics
      aichemistrycheminformatics
      Python
      •
      MIT License
      •0•0•0•0•Updated Apr 15, 2026Apr 15, 2026

    • tools-cell2mol

      Public
      A tools-barebone setting of cell2mol fro the materialscoud.
      JavaScript
      •1•0•0•0•Updated Apr 8, 2026Apr 8, 2026

    • 3DMol

      Public
      DIGITAL Command Language
      •2•3•0•0•Updated Mar 20, 2026Mar 20, 2026

    • benchmark_tmc

      Public
      Python
      •
      MIT License
      •0•1•0•0•Updated Mar 16, 2026Mar 16, 2026

    • tmc_NatQG

      Public
      Repository for the tmQMg dataset files and analysis scripts.
      Python
      •
      MIT License
      •7•1•0•0•Updated Mar 13, 2026Mar 13, 2026

    • tmc_qml2

      Public
      Procedures for machine learning in chemistry.
      Python
      •
      MIT License
      •1•0•0•0•Updated Mar 2, 2026Mar 2, 2026

    • tmc_mace

      Public
      MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
      Python
      •
      Other
      •421•0•0•0•Updated Mar 2, 2026Mar 2, 2026

    • cell2mol

      Public
      Encoding chemistry to interpret crystallographic data
      Python
      •
      GNU General Public License v3.0
      •6•28•0•1•Updated Feb 4, 2026Feb 4, 2026

    • marc

      Public
      A tool to select a subset of most representative conformers from a large conformational ensemble.
      quantum-chemistryquantum-chemistry-programsquantum-chemistry-automation
      quantum-chemistryquantum-chemistry-programsquantum-chemistry-automation
      Python
      •
      MIT License
      •3•11•0•0•Updated Jan 22, 2026Jan 22, 2026

    • NaviCat

      Public
      A platform for catalyst discovery
      MIT License
      •0•12•0•0•Updated Jan 16, 2026Jan 16, 2026

    • ml-density

      Public
      Python
      •
      MIT License
      •1•2•0•0•Updated Jan 8, 2026Jan 8, 2026

    • ga_flp

      Public
      Inverse Design of Intramolecular Frustrated Lewis Pair Catalyst with Genetic Optimization
      Python
      •1•2•0•0•Updated Jan 3, 2026Jan 3, 2026

    • lcmd-epfl.github.io

      Public
      0•0•0•0•Updated Dec 4, 2025Dec 4, 2025

    • ILPSelect

      Public
      Code for the paper: M. Haeberle, P. van Gerwen, R. Laplaza, K. R. Briling, J. Weinreich, F. Eisenbrand, C. Corminboeuf, “Integer linear programming for unsuperv…
      ilpinteger-linear-programmingtraining-set-selection
      ilpinteger-linear-programmingtraining-set-selectionmolecular-machine-learning
      Python
      •0•2•0•0•Updated Dec 4, 2025Dec 4, 2025

    • .github

      Public
      0•0•0•0•Updated Dec 4, 2025Dec 4, 2025

    • EquiReact

      Public
      Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geometric Deep Learning for C…
      5•24•4•0•Updated Nov 6, 2025Nov 6, 2025

    • SF_generative

      Public
      Generative design platform for singlet-fission molecules
      Python
      •0•0•0•0•Updated Aug 15, 2025Aug 15, 2025

    • spock

      Public
      Empirical Volcano Plot fitting tool
      data-sciencevolcanosabatier
      data-sciencevolcanosabatiercatalysis
      Jupyter Notebook
      •
      MIT License
      •1•1•0•0•Updated Apr 23, 2025Apr 23, 2025

    • b2r2-reaction-rep

      Public
      B2R2 Reaction Representation
      Jupyter Notebook
      •
      MIT License
      •2•3•0•0•Updated Feb 6, 2025Feb 6, 2025

    • volcanic

      Public
      A program to automatically generate volcano plots for catalysis.
      Python
      •
      MIT License
      •3•15•0•0•Updated Dec 6, 2024Dec 6, 2024

    • SPAHM-RHO

      Public
      Code to support the paper: K. R. Briling, Y. Calvino Alonso, A. Fabrizio, and C. Corminboeuf, “SPAHM(a,b): encoding the density information from guess Hamiltoni…
      Roff
      •
      MIT License
      •0•3•1•0•Updated Oct 14, 2024Oct 14, 2024

    • cibo

      Public
      Python
      •
      MIT License
      •0•5•0•0•Updated Oct 1, 2024Oct 1, 2024

    • ucGA

      Public
      Uncertainty-Controlled Genetic Algorithm
      Python
      •1•2•0•0•Updated Jul 3, 2024Jul 3, 2024

    • MLKRR

      Public
      Code for the Metric Learning for Kernel Ridge Regression algorithm
      MIT License
      •6•13•3•3•Updated Jun 6, 2024Jun 6, 2024

    • benchmark-barrier-learning

      Public
      Benchmarking reaction representations for the learning of reaction barriers
      2•2•0•0•Updated Apr 2, 2024Apr 2, 2024

    • xtb_ase_io_calculator

      Public
      ASE I/O calculator child class for the xTB code of Grimme and coworkers.
      Python
      •1•0•0•0•Updated Mar 12, 2024Mar 12, 2024

    • rafbl

      Public
      Python
      •0•2•0•0•Updated Dec 13, 2023Dec 13, 2023
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