Alternatives and similar repositories for dflow

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

• deepmodeling / dpgen2
  2nd generation of the Deep Potential GENerator
  ☆40Updated last week
• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆112Updated 3 months ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆48Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 9 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆67Updated this week
• deepmodeling / DMFF
  DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…
  ☆176Updated this week
• deepmodeling / dpti
  A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
  ☆29Updated last week
• robinzyb / ECToolkits
  A package to process electrochemical results from atomistic simulations.
  ☆15Updated 3 weeks ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆96Updated 3 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated this week
• 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…
  ☆27Updated 5 years ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆68Updated 2 months ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆91Updated last year
• cc-ats / mlp_tutorial
  ☆29Updated last year
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆48Updated 3 weeks ago
• BingqingCheng / cace
  ☆89Updated 2 weeks ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆35Updated 5 months ago
• zhangylch / REANN
  ☆60Updated 8 months ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆115Updated 3 months ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆83Updated 3 weeks ago
• Teoroo-CMC / PiNN
  A Python library for building atomic neural networks
  ☆116Updated 3 months ago
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆91Updated 2 months ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆95Updated 2 months ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆24Updated 10 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆86Updated last week
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆106Updated this week
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆20Updated last year
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆81Updated last week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆81Updated 2 years ago
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆62Updated this week