Alternatives and similar repositories for GDPy

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

• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated this week
• zhangylch / REANN
  ☆63Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆134Updated last week
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• ulissigroup / vasp-interactive
  ☆73Updated 2 years ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆40Updated last month
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆62Updated 4 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 4 years ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆25Updated last year
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆132Updated 3 weeks ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆23Updated 2 years ago
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆92Updated this week
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆52Updated 2 years ago
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆62Updated 7 months ago
• BingqingCheng / cace
  ☆118Updated this week
• ulissigroup / GASpy
  ☆73Updated 4 years ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆76Updated last month
• MarsalekGroup / aml
  A... M... L...
  ☆52Updated 3 years ago
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆41Updated last week
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆51Updated 3 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆82Updated last month
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆28Updated 2 years ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆15Updated 3 weeks ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆73Updated last year
• libAtoms / GAP
  ☆44Updated last week
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆46Updated 2 years ago