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    19 repositories

    • cebeconf

      Public
      cebeconf: A package of machine-learning models for predicting 1s-core electron binding energies of CONF atoms in organic molecules.
      moleculesx-ray-photoelectron-spectroscopy
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Oct 25, 2024Oct 25, 2024

    • pymoldis

      Public
      pymoldis: A Python suite for Molecular Discovery using Quantum Chemistry Big Data
      Jupyter Notebook
      •
      MIT License
      •2•2•0•0•Updated Jun 29, 2024Jun 29, 2024

    • si_intraionpair

      Public template
      Contains supplementary data for our study on intramolecular ion pair interactions.
      DIGITAL Command Language
      •
      MIT License
      •0•3•0•0•Updated Nov 14, 2023Nov 14, 2023

    • moldis-group.github.io

      Public
      machine-learningcomputational-chemistrymaterials-science
      Python
      •
      Creative Commons Zero v1.0 Universal
      •1•0•0•0•Updated Sep 11, 2023Sep 11, 2023

    • bigQM7w

      Public
      A high-quality dataset of ground-state properties and excited state spectra of 12880 molecules containing up to 7 atoms of CONF
      density-functional-theoryoscillator-strengthchemicals-spaceelectronic-spectra
      Python
      •
      MIT License
      •0•0•1•1•Updated Oct 10, 2022Oct 10, 2022

    • pople

      Public template
      Content for the site https://moldis-group.github.io/pople/
      density-functional-theorythermochemistry
      Python
      •
      Creative Commons Zero v1.0 Universal
      •4•1•0•1•Updated May 30, 2022May 30, 2022

    • BODIPYs

      Public template
      SCSS
      •
      MIT License
      •1•2•0•0•Updated Feb 15, 2022Feb 15, 2022

    • DesignBODIPY

      Public
      ML on BODIPY molecules
      Python
      •
      MIT License
      •4•1•0•0•Updated Feb 15, 2022Feb 15, 2022

    • qm9nmr

      Public
      SI page for Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
      density-functional-theorynmr-spectroscopy
      SCSS
      •
      MIT License
      •3•2•0•0•Updated Nov 24, 2021Nov 24, 2021

    • numericalmethods

      Public template
      Content of the course Numerical Methods offered by Dr. Raghunathan Ramakrishnan at TIFR Hyderabad.
      Jupyter Notebook
      •
      Apache License 2.0
      •749•1•0•0•Updated Nov 20, 2021Nov 20, 2021

    • fhi-aims_notes

      Public
      SCSS
      •
      MIT License
      •1•0•0•0•Updated Nov 16, 2021Nov 16, 2021

    • leglag

      Public
      An electronic structure theory program for simulating one dimensional molecules
      Python
      •
      GNU General Public License v3.0
      •2•0•0•0•Updated Sep 8, 2021Sep 8, 2021

    • friezermq1d

      Public
      SI page for Machine Learning Modeling of Materials with a Group-Subgroup Structure
      SCSS
      •
      MIT License
      •1•0•0•0•Updated Aug 23, 2021Aug 23, 2021

    • ConnGO

      Public
      Workflow for CONNectivity preserving Geometry Optimization
      Python
      •
      GNU General Public License v3.0
      •4•2•0•0•Updated Aug 7, 2021Aug 7, 2021

    • curatedQM9

      Public
      curated QM9 dataset
      SCSS
      •
      MIT License
      •2•1•0•0•Updated Jul 28, 2021Jul 28, 2021

    • prunedhof

      Public
      SI Page for Critical Benchmarking of Popular Composite Thermochemistry Models and Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies
      Fortran
      •
      MIT License
      •1•0•0•0•Updated Jul 16, 2021Jul 16, 2021

    • nm2021

      Public
      Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://www.tifrh.res.in/~ramakrishnan/index.php/teaching)
      Jupyter Notebook
      •
      MIT License
      •9•0•0•0•Updated Jun 26, 2021Jun 26, 2021

    • pople_package

      Public
      Source code for the ab initio thermochemistry toolkit pople-21.4
      Python
      •
      MIT License
      •3•1•0•0•Updated May 1, 2021May 1, 2021

    • chem1d

      Public
      Fortran
      •3•0•0•0•Updated Aug 25, 2020Aug 25, 2020