Alternatives and similar repositories for libxc

Users that are interested in libxc are comparing it to the libraries listed below

• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated 3 months ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆64Updated last week
• ml-electron-project / NNfunctional
  ☆38Updated 5 years ago
• hema-ted / pycdft
  ☆31Updated 4 years ago
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆27Updated 2 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆61Updated 8 months ago
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 7 months ago
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆108Updated last month
• libAtoms / GAP
  ☆41Updated 3 weeks ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆42Updated last month
• skmin-lab / unixmd
  ☆21Updated 2 months ago
• pulkin / openmx-hks
  A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files
  ☆15Updated 4 years ago
• oncvpsp / oncvpsp
  The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
  ☆20Updated 10 months ago
• lanl / hippynn
  python library for atomistic machine learning
  ☆77Updated this week
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆66Updated 3 months ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆36Updated 6 years ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆48Updated 7 months ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆36Updated last week
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆33Updated last week
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆34Updated 6 months ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆42Updated 2 months ago
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆41Updated 2 years ago
• kylebystrom / pawpyseed
  Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
  ☆33Updated 3 years ago
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆45Updated 5 years ago
• Quantum-Dynamics-Hub / libra-code
  ☆52Updated this week
• RMGDFT / rmgdft
  RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…
  ☆48Updated this week
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆34Updated 9 years ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated 9 months ago
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆39Updated this week
• fermisurfaces / IFermi
  Fermi surface generation, analysis and visualisation.
  ☆95Updated last month