Alternatives and similar repositories for deepmd_on_pytorch

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

• Yi-FanLi / DP-PIMD
  A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.
  ☆11Updated 3 years ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆52Updated 2 weeks ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆71Updated last week
• dspoel / Toy-MD
  Python code for learning Molecular Dynamics simulations
  ☆53Updated 5 years ago
• deepmodeling / dpgen2
  2nd generation of the Deep Potential GENerator
  ☆40Updated last month
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆21Updated 2 years ago
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆20Updated 2 years ago
• MolCrafts / molpy
  [WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science
  ☆39Updated last week
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆40Updated 4 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆40Updated last week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆27Updated 5 years ago
• dralgroup / MLinQCbook22
  ☆28Updated 3 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 3 weeks ago
• ceriottm / iam-notebooks
  Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling
  ☆33Updated 6 months ago
• robinzyb / ECToolkits
  A package to process electrochemical results from atomistic simulations.
  ☆16Updated 5 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• deepmodeling / tutorials
  Tutorials for DeepModeling projects.
  ☆15Updated 9 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated this week
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆72Updated last year
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆25Updated last year
• jla-gardner / carbon-data
  A 22.9 million carbon atom dataset
  ☆14Updated 2 years ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆29Updated 5 years ago
• libAtoms / GAP
  ☆44Updated this week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated 2 weeks ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆39Updated 2 weeks ago
• ulissigroup / vasp-interactive
  ☆73Updated 2 years ago