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    36 repositories

    • cell2mol

      Public
      Python
      •
      GNU General Public License v3.0
      •6•24•0•0•Updated Nov 11, 2024Nov 11, 2024

    • marc

      Public
      A tool to select a subset of most representative conformers from a large conformational ensemble.
      quantum-chemistryquantum-chemistry-programsquantum-chemistry-automation
      Python
      •
      MIT License
      •2•5•0•0•Updated Oct 31, 2024Oct 31, 2024

    • Q-stack

      Public
      Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
      Python
      •
      MIT License
      •5•15•9•3•Updated Oct 23, 2024Oct 23, 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 Hamiltonian in quantum machine learning representations”, J. Chem. Theory Comput. 2024, 20, 1108−1117
      Roff
      •
      MIT License
      •0•3•1•0•Updated Oct 14, 2024Oct 14, 2024

    • ILPSelect

      Public
      Python
      •0•1•0•0•Updated Oct 14, 2024Oct 14, 2024

    • spock

      Public
      Empirical Volcano Plot fitting tool
      data-sciencevolcanosabatiercatalysis
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Oct 3, 2024Oct 3, 2024

    • cibo

      Public
      Python
      •
      MIT License
      •0•4•0•0•Updated Oct 1, 2024Oct 1, 2024

    • mikimo

      Public
      A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.
      Python
      •1•7•0•0•Updated Sep 4, 2024Sep 4, 2024

    • 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 Chemical Reactions", J. Chem. Inf. Model. 2024, 64, 5771−5785
      5•18•3•0•Updated Jul 15, 2024Jul 15, 2024

    • NaviCat

      Public
      A platform for catalyst discovery
      MIT License
      •0•9•0•0•Updated Jul 8, 2024Jul 8, 2024

    • ucGA

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

    • MLKRR

      Public
      Code for the Metric Learning for Kernel Ridge Regression algorithm
      MIT License
      •4•8•3•3•Updated Jun 6, 2024Jun 6, 2024

    • volcanic

      Public
      A program to automatically generate volcano plots for catalysis.
      Python
      •
      MIT License
      •2•12•0•0•Updated May 7, 2024May 7, 2024

    • benchmark-barrier-learning

      Public
      Benchmarking reaction representations for the learning of reaction barriers
      1•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

    • b2r2-reaction-rep

      Public
      B2R2 Reaction Representation
      Jupyter Notebook
      •
      MIT License
      •2•2•0•0•Updated Feb 13, 2024Feb 13, 2024

    • tools-cell2mol

      Public
      A tools-barebone setting of cell2mol fro the materialscoud.
      JavaScript
      •1•0•0•0•Updated Jan 22, 2024Jan 22, 2024

    • rafbl

      Public
      Python
      •1•1•0•0•Updated Dec 13, 2023Dec 13, 2023

    • reply-physics-reactions

      Public
      Code to accompany the reply to comment on "Physics-based representations for machine learning properties of chemical reactions".
      Python
      •0•1•0•0•Updated Aug 11, 2023Aug 11, 2023

    • SPAHM

      Public
      Code to support the paper: A. Fabrizio, K. R. Briling, and C. Corminboeuf, “SPAHM: the Spectrum of Approximated Hamiltonian Matrices representations”, Digital Discovery, 2022, 1, 286–294
      Python
      •
      MIT License
      •2•5•0•0•Updated Aug 8, 2023Aug 8, 2023

    • mlr_organocatalyst_fragments

      Public
      Python scripts for MLR regression fitting accompanying the paper "Harvesting the Fragment-Based Nature of Bifunctional Organocatalysts to Enhance Their Activity".
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 12, 2023Jun 12, 2023

    • molassembler_script

      Public
      Using the Molassembler python API to generate an ensemble of TS guesses from a template.
      Python
      •
      MIT License
      •0•2•0•0•Updated Jun 12, 2023Jun 12, 2023

    • NaviCatGA

      Public
      A flexible Genetic Algorithm Optimizer for the NaviCat project.
      chemistryoptimizationgenetic-algorithm
      Python
      •
      MIT License
      •1•6•0•0•Updated May 2, 2023May 2, 2023

    • FORMED_ML

      Public
      Machine learning models for the FORMED database and downstream tasks.
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •2•4•0•0•Updated Mar 16, 2023Mar 16, 2023

    • azo-xcite-tools

      Public
      Code to support the paper: S. Vela, A. Fabrizio, K. R. Briling, and C. Corminboeuf, “Machine-Learning the Transition Density of the Productive Excited States of Azo-dyes”, J. Phys. Chem. Lett. 2021, 5957–5962.
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 20, 2022Oct 20, 2022

    • reaction-representation

      Public
      Jupyter Notebook
      •
      MIT License
      •0•2•0•0•Updated May 3, 2022May 3, 2022

    • MD-NNP-tutorial

      Public
      Introductory tutorial explaining how to train and use Behler-Parrinello NNPs in advanced molecular dynamics of complex systems
      TeX
      •0•0•0•0•Updated Feb 28, 2022Feb 28, 2022

    • EPSim

      Public
      Energy Profile Similarity Maps
      Python
      •
      MIT License
      •1•4•0•0•Updated Feb 17, 2022Feb 17, 2022

    • Local_Kernel_Regression

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 16, 2021Dec 16, 2021

    • MORESIM

      Public
      Modular Replica Exchange Simulator
      Python
      •
      MIT License
      •0•5•0•0•Updated Nov 8, 2021Nov 8, 2021