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    92 repositories

    • AI_ENERGIES

      Public
      Ab Initio Energies
      Roff
      •11•10•2•7•Updated Nov 5, 2025Nov 5, 2025

    • QCBugs

      Public
      Python
      •3•3•23•1•Updated Oct 27, 2025Oct 27, 2025

    • HPQC

      Public
      HTML
      •
      Other
      •42•1•3•3•Updated Oct 23, 2025Oct 23, 2025

    • didat

      Public
      Diatomic Database (DiDat)
      Roff
      •0•1•1•0•Updated Oct 23, 2025Oct 23, 2025

    • potfit

      Public
      Fits an anlalytic potential energy curve in order to reproduce spectroscopic or ab-initio data
      machine-learningstatisticsenergychemistryphysicsquantumquantum-mechanicsleast-squarescomputational-chemistrystatistical-analysis
      Roff
      •1•6•1•0•Updated May 8, 2025May 8, 2025

    • potfit_one_file

      Public
      For the 2016 JQSRT paper, Dattani and LeRoy combined all .f files into one in order to make it more user friendly. This fork starts with the published JQSRT code, then contains changes that Dattani made to it, mainly after 2022.
      Roff
      •1•1•0•0•Updated May 8, 2025May 8, 2025

    • Paper_O

      Public
      0•0•0•0•Updated Feb 25, 2025Feb 25, 2025

    • pyscf

      Public
      Python module for quantum chemistry
      Python
      •
      Apache License 2.0
      •650•0•0•4•Updated Nov 22, 2024Nov 22, 2024

    • FeMoco

      Public
      One of the world's most fascinating molecules
      Roff
      •1•2•0•0•Updated Jul 16, 2024Jul 16, 2024

    • Modeling_Matters

      Public
      GitHub repository for the Matter Modeling Stack Exchange
      websiteengineeringdata-sciencechemistryphysicsmodelingquantumcomputational-biologycomputational-chemistrycomputational-physics
      Roff
      •19•3•0•6•Updated May 17, 2024May 17, 2024

    • HPQC-tetrahedron

      Public
      To work on tetrahedron files
      HTML
      •
      Other
      •42•0•0•0•Updated Apr 8, 2024Apr 8, 2024

    • ZMC

      Public
      Z-matrix construction
      TeX
      •7•1•0•2•Updated Mar 20, 2024Mar 20, 2024

    • Malaria_Box_for_targetting_spike_proteins

      Public
      0•1•0•0•Updated Feb 17, 2024Feb 17, 2024

    • stats

      Public
      0•0•0•0•Updated Nov 29, 2023Nov 29, 2023

    • goDatabase

      Public
      Geometry Optimization Database
      Python
      •9•3•0•4•Updated Aug 24, 2023Aug 24, 2023

    • High_Performance_Computing

      Public
      0•0•0•0•Updated Aug 18, 2023Aug 18, 2023

    • LEVEL

      Public
      Solves the Schroedinger equation for a diatomic molecule to get the vibrational and rotational energies and expectation values. A project that Bob LeRoy worked on since the 1960s with contributions from Nike Dattani starting in 2007.
      Roff
      •4•3•1•1•Updated Jul 21, 2023Jul 21, 2023

    • MolecularGeometryAngles

      Public
      Compute planar and dihedral angles in the geometry of molecules
      Python
      •0•0•0•0•Updated Jun 21, 2023Jun 21, 2023

    • betaFit

      Public
      machine-learningstatisticsenergyquantumquantum-mechanicsmolecular-dynamicsmathematicsleast-squarescomputational-chemistrystatistical-analysis
      Roff
      •1•1•1•1•Updated Jun 14, 2023Jun 14, 2023

    • GW100

      Public
      HPQC fork of GW100
      HTML
      •13•1•0•1•Updated May 10, 2023May 10, 2023

    • BFEE2

      Public
      binding free energy estimator 2
      Python
      •
      GNU General Public License v3.0
      •38•0•0•0•Updated Apr 29, 2023Apr 29, 2023

    • HPQC-1

      Public
      HTML
      •
      Other
      •42•0•0•0•Updated Apr 15, 2023Apr 15, 2023

    • psi4

      Public
      Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
      C++
      •
      GNU Lesser General Public License v3.0
      •473•0•0•0•Updated Apr 12, 2023Apr 12, 2023

    • Karrar-image-

      Public
      Adding photo
      HTML
      •
      Other
      •42•0•0•0•Updated Apr 11, 2023Apr 11, 2023

    • basis-set-optimization

      Public
      Library of optimized exponents and contraction coefficients for Gaussian basis sets in quantum chemistry, and Python code for optimizing them.
      Python
      •4•2•0•1•Updated Mar 22, 2023Mar 22, 2023

    • scipy

      Public
      HPQC fork of SciPy
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •5.5k•0•0•0•Updated Mar 20, 2023Mar 20, 2023

    • pyscfad

      Public
      HPQC fork of PySCFad
      Python
      •
      MIT License
      •20•2•0•0•Updated Mar 16, 2023Mar 16, 2023

    • QCBuilds

      Public
      0•0•0•0•Updated Feb 21, 2023Feb 21, 2023

    • BCONT

      Public
      A program for calculating "bound to continuum" photodissociation cross sections, emission coefficients, or Fermi Golden rule predissociation rates. A project that was started by Bob LeRoy and continued by Nike Dattani
      Fortran
      •0•1•0•0•Updated Feb 14, 2023Feb 14, 2023

    • NLLSSRR

      Public
      A program for linear and non-linear least-squares fitting, and sequential rounding and re-fitting. A project started by Bob LeRoy and continued by Nike Dattani
      Fortran
      •1•1•0•0•Updated Feb 14, 2023Feb 14, 2023