Alternatives and similar repositories for libnxc

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

• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆35Updated last year
• ml-electron-project / NNfunctional
  ☆39Updated 6 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 4 months ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆55Updated 3 weeks ago
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆43Updated 4 years ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆38Updated 2 weeks ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated last year
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆22Updated last month
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 6 months ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆35Updated last month
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆25Updated 3 weeks ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆38Updated 6 years ago
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 3 years ago
• theochem / grid
  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
  ☆69Updated 3 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆44Updated last week
• 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…
  ☆74Updated 5 months ago
• lanl / hippynn
  python library for atomistic machine learning
  ☆89Updated last week
• lab-cosmo / SA-GPR
  ☆21Updated 6 years ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆71Updated 2 months ago
• JiashuLiang / GSCDB
  Gold-Standard Chemical Database 138 (GSCDB138)
  ☆24Updated 2 weeks ago
• aoterodelaroza / refdata
  Benchmark data for density-functional theory method development.
  ☆15Updated 3 months ago
• abelcarreras / posym
  Point symmetry analysis tool for theoretical chemistry objects
  ☆21Updated 3 weeks ago
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆34Updated 11 months ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆35Updated 2 years ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆27Updated 5 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 3 weeks ago
• fevangelista / CHEM532-ElectronicStructure-Notes
  Notes on Electronic Structure Theory (CHEM532)
  ☆25Updated 8 months ago
• LCPQ / quantum_package
  Set of quantum chemistry programs and libraries
  ☆44Updated 4 years ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆25Updated 2 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 3 months ago