Alternatives and similar repositories for DP-PIMD

Users that are interested in DP-PIMD are comparing it to the libraries listed below

• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆22Updated 2 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆41Updated 2 weeks ago
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆20Updated 2 years ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆52Updated this week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆56Updated 3 weeks ago
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆41Updated this week
• deepmodeling / dpgen2
  2nd generation of the Deep Potential GENerator
  ☆40Updated last month
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆29Updated 4 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆71Updated last week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• ulissigroup / vasp-interactive
  ☆73Updated 2 years ago
• robinzyb / ECToolkits
  A package to process electrochemical results from atomistic simulations.
  ☆16Updated 6 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 2 months ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 9 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆41Updated last week
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆40Updated 2 weeks ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated last month
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆46Updated last month
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆77Updated this week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• libAtoms / workflow
  python workflow toolkit
  ☆43Updated last month
• deepmodeling / dpti
  A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
  ☆30Updated this week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 4 months ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆25Updated last year
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated last year
• velocirobbie / make-graphitics
  ☆46Updated 5 years ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆38Updated 3 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆45Updated last month
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆126Updated last week