Alternatives and similar repositories for DP-PIMD

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

• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated last week
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆70Updated last week
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆21Updated 2 years ago
• deepmodeling / dpti
  A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
  ☆30Updated last week
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆52Updated last week
• deepmodeling / dpgen2
  2nd generation of the Deep Potential GENerator
  ☆40Updated last month
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last week
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆40Updated 2 weeks ago
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆20Updated 2 years ago
• lammpstutorials / lammpstutorials-article
  A Set of Tutorials for the LAMMPS Simulation Package
  ☆37Updated 3 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• salinelake / OpenFerro
  JAX-based framework for Lattice Hamiltonian simulation
  ☆20Updated 3 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated last month
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆54Updated 2 weeks ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆72Updated last year
• dralgroup / MLinQCbook22
  ☆28Updated 3 years ago
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆45Updated last week
• omidshy / analyze-md
  A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.
  ☆20Updated 2 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆124Updated 3 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆40Updated last week
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆40Updated 4 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆44Updated last month
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆76Updated this week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated 2 weeks ago
• ulissigroup / vasp-interactive
  ☆72Updated 2 years ago
• robinzyb / ECToolkits
  A package to process electrochemical results from atomistic simulations.
  ☆16Updated 5 months ago
• palmergroup / hmcwithlammps
  ☆14Updated 6 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated last month