Alternatives and similar repositories for GAP:

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

• ulissigroup / vasp-interactive
  ☆66Updated last year
• ICAMS / lammps-user-pace
  ☆29Updated 2 months ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆25Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆85Updated last week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆71Updated this week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆26Updated this week
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆22Updated 2 weeks ago
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆63Updated this week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆76Updated 3 months ago
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆17Updated 4 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆31Updated this week
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆35Updated 2 weeks ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆71Updated this week
• 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
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆45Updated this week
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆47Updated last week
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆62Updated last year
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆21Updated 2 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆59Updated 6 months ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆54Updated 2 years ago
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆46Updated last month
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆40Updated 2 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…
  ☆72Updated last month
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆47Updated this week
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆65Updated this week
• jrschmidt2 / periodic-NBO
  ☆36Updated 5 years ago