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occ Public
Open Computational Chemistry in C++
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crystalexplorer Public
Crystal structure analysis with Hirshfeld surfaces, intermolecular interaction energies and more
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chmpy Public
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
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kickstart-modular.nvim Public
Forked from dam9000/kickstart-modular.nvimA launch point for your personal nvim configuration
Lua MIT License UpdatedMay 23, 2024 -
steinhardt_f90 Public
Fortran port of legendre polynomial, spherical harmonics, wigner3j and steinhardt parameters
Fortran UpdatedMay 14, 2024 -
scnlib Public
Forked from eliaskosunen/scnlibscanf for modern C++
C++ Apache License 2.0 UpdatedMar 25, 2024 -
chgnet Public
Forked from CederGroupHub/chgnetPretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Python Other UpdatedDec 21, 2023 -
quickhull Public
Forked from akuukka/quickhullC++ implementation of the 3D QuickHull algorithm using Eigen
C++ UpdatedOct 4, 2023 -
libecpint Public
Forked from robashaw/libecpintA C++ library for the efficient evaluation of integrals over effective core potentials.
C++ MIT License UpdatedSep 13, 2023 -
crystalexplorer-scripts Public
Useful scripts in conjunction with CrystalExplorer
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tblite Public
Forked from tblite/tbliteLight-weight tight-binding framework
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cpp-d4 Public
Forked from dftd4/cpp-d4C++ port of DFT-D4
C++ GNU Lesser General Public License v3.0 UpdatedFeb 28, 2021 -
sbf Public
Simple binary format, designed to be a small dependency enabling quick ‘cross-platform’ transport between C, C++ and Fortran
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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
C++ GNU Lesser General Public License v3.0 UpdatedSep 16, 2020 -
shtns-feedstock Public
Forked from conda-forge/shtns-feedstockA conda-smithy repository for shtns.
Shell BSD 3-Clause "New" or "Revised" License UpdatedJul 27, 2020 -
staged-recipes Public
Forked from conda-forge/staged-recipesA place to submit conda recipes before they become fully fledged conda-forge feedstocks
Python BSD 3-Clause "New" or "Revised" License UpdatedJan 15, 2020 -
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hstools Public
Spherical harmonic shape descriptors for molecular isosurfaces
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qcpy Public
Automation of quantum chemistry programs via python
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hsqc Public
haskell ab-initio quantum chemistry
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clew Public
Forked from martijnberger/clewThe OpenCL Extension Wrangler Library
C Other UpdatedSep 12, 2016
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