Alternatives and similar repositories for REANN

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

• hsulab / GDPy
  Generating Deep Potential with Python
  ☆66Updated last week
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 3 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆96Updated 6 months ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 7 months ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 11 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆61Updated 8 months ago
• BingqingCheng / cace
  ☆75Updated this week
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• ICAMS / python-ace
  ☆83Updated 5 months ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆67Updated 2 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆80Updated last month
• 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
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated 8 months ago
• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆18Updated 3 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆56Updated this week
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆63Updated last year
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆92Updated this week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆76Updated 3 weeks ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆51Updated 3 years ago
• penghao-xiao / Electrochemical-barrier
  ☆26Updated 2 years ago
• VASPsol / VASPsol
  ☆48Updated 3 weeks ago
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆103Updated last month
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆27Updated 4 years ago
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆28Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆36Updated 2 weeks ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 3 months ago
• MaginnGroup / PyLAT
  ☆108Updated 2 years ago