Alternatives and similar repositories for NNfunctional

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

• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆36Updated 6 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆37Updated 2 weeks ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆37Updated 8 months ago
• 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 2 weeks ago
• rjdirisio / pyvibdmc
  A general purpose library to study vibrational problems using diffusion monte carlo
  ☆17Updated 8 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆32Updated 2 months ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated last year
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆23Updated 2 years ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆36Updated 11 months ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆33Updated last week
• semodi / libnxc
  A library for using machine-learned exchange-correlation functionals for density-functional theory
  ☆20Updated 3 years ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆66Updated last month
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆27Updated 3 years ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 3 months ago
• lab-cosmo / SA-GPR
  ☆21Updated 5 years ago
• mir-group / CiderPress2022
  Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
  ☆9Updated last year
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆36Updated this week
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆35Updated last month
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆23Updated 2 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆61Updated 9 months ago
• dcccc / Plane_Wave_DFT
  plane wave basis set density functional thoery code
  ☆19Updated last week
• dftbplus / skprogs
  Basic programs for generating Slater-Koster files for the DFTB-method
  ☆26Updated 4 months ago
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆19Updated last year
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆20Updated last month
• BIG-MAP / graph2mat
  graph2mat: Graph to matrix conversion
  ☆13Updated last week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated last month
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated 11 months ago
• i-pi / pimd-mooc
  Interactive tutorials for the PIMD Massive Open Online Course
  ☆23Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆38Updated last week