Alternatives and similar repositories for DP-PIMD

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

• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆48Updated this week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated this week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 3 months ago
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆20Updated last year
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆69Updated last week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆75Updated 3 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆115Updated 11 months ago
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆21Updated 2 years ago
• emartineznunez / AutoMeKin
  Automated discovery of reaction Mechanisms and Kinetics
  ☆24Updated 2 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆43Updated last year
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆22Updated 4 months ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆22Updated 10 months ago
• deepmodeling / dpti
  A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
  ☆29Updated this week
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆43Updated 2 months ago
• deepmodeling / dpgen2
  2nd generation of the Deep Potential GENerator
  ☆40Updated last week
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆28Updated last month
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆66Updated 11 months ago
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆40Updated this week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆82Updated last month
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆29Updated 4 years ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 6 months ago
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆15Updated this week
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆14Updated last year
• zhangylch / EANN
  ☆19Updated 3 years ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆25Updated last year
• BingqingCheng / cace
  ☆90Updated 2 weeks ago
• robinzyb / ECToolkits
  A package to process electrochemical results from atomistic simulations.
  ☆15Updated 2 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆69Updated last year
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 11 months ago