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    91 repositories

    • pyscf

      Public
      Python module for quantum chemistry
      Python
      •
      Apache License 2.0
      •586•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

    • HPQC

      Public
      HTML
      •
      Other
      •42•1•3•2•Updated Jun 23, 2024Jun 23, 2024

    • QCBugs

      Public
      Python
      •3•3•21•1•Updated May 20, 2024May 20, 2024

    • Modeling_Matters

      Public
      GitHub repository for the Matter Modeling Stack Exchange
      websiteengineeringdata-sciencechemistryphysicsmodelingquantumcomputational-biologycomputational-chemistrycomputational-physics
      Roff
      •18•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

    • AI_ENERGIES

      Public
      Ab Initio Energies
      Roff
      •10•10•2•6•Updated Mar 27, 2024Mar 27, 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
      •8•3•0•3•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•2•1•1•Updated Jul 21, 2023Jul 21, 2023

    • HPQC-2

      Public
      HTML
      •
      Other
      •42•0•0•0•Updated Jul 10, 2023Jul 10, 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
      •33•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
      •448•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

    • didat

      Public
      Diatomic Database (DiDat)
      Roff
      •0•1•1•0•Updated Apr 8, 2023Apr 8, 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
      •3•2•0•1•Updated Mar 22, 2023Mar 22, 2023

    • scipy

      Public
      HPQC fork of SciPy
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •5.2k•0•0•0•Updated Mar 20, 2023Mar 20, 2023

    • pyscfad

      Public
      HPQC fork of PySCFad
      Python
      •
      MIT License
      •15•2•0•0•Updated Mar 16, 2023Mar 16, 2023

    • potfit

      Public
      Fits an anlalytic potential energy curve in order to reproduce spectroscopic or ab-initio data
      machine-learningstatisticsenergychemistryphysicsquantumquantum-mechanicsleast-squarescomputational-chemistrystatistical-analysis
      Roff
      •0•4•1•0•Updated Mar 8, 2023Mar 8, 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•0•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•0•0•0•Updated Feb 14, 2023Feb 14, 2023

    • RKR

      Public
      Builds an RKR potential based on spectroscopic parameters. A project started by Bob LeRoy and continued by Nike Dattani.
      Roff
      •0•1•0•0•Updated Feb 14, 2023Feb 14, 2023