Alternatives and similar repositories for GAP

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

• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• ulissigroup / vasp-interactive
  ☆69Updated 2 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆75Updated last week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 8 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated last month
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated last week
• ICAMS / lammps-user-pace
  ☆31Updated 10 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆27Updated 2 years ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆84Updated last week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆29Updated 5 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 3 months ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆58Updated last week
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆60Updated 4 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆127Updated last week
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆29Updated 8 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆40Updated 8 months ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆41Updated 3 weeks ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆70Updated last week
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆43Updated 2 months ago
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆35Updated last month
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆89Updated last week
• computron / pymatgen_tutorials
  Tutorials for using the pymatgen library
  ☆62Updated 5 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆77Updated last week
• materialsvirtuallab / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆37Updated 5 years ago