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 this week
• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆117Updated 9 months ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆52Updated last week
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆72Updated last week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 4 months ago
• deepmodeling / dpti
  A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
  ☆31Updated last week
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆100Updated 3 years ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆146Updated 2 months ago
• robinzyb / ECToolkits
  A package to process electrochemical results from atomistic simulations.
  ☆16Updated 6 months ago
• Teoroo-CMC / PiNN
  A Python library for building atomic neural networks
  ☆122Updated 2 weeks ago
• deepmodeling / DMFF
  DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…
  ☆187Updated 3 weeks ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆129Updated 2 weeks ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆102Updated 8 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆40Updated last month
• emartineznunez / AutoMeKin
  Automated discovery of reaction Mechanisms and Kinetics
  ☆29Updated this week
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆101Updated last week
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆81Updated 6 months ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆76Updated last month
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• deepmodeling / reacnetgenerator
  an automatic reaction network generator for reactive molecular dynamics simulation
  ☆95Updated last week
• lammpstutorials / lammpstutorials-inputs
  LAMMPS input from lammpstutorials.github.io
  ☆58Updated 4 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆41Updated this week
• junminchen / PhyNEO
  For advanced physics-driven combined with neural network enhancement force field.
  ☆17Updated 2 weeks ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆131Updated last month
• bytedance / byteqc
  ☆112Updated 7 months ago
• MCresearch / abacus-user-guide
  ABACUS开源软件的中文用户文档
  ☆39Updated this week
• zincware / MDSuite
  A post-processing engine for particle simulations
  ☆46Updated 5 months ago
• cp2k / cp2k-input-tools
  Fully validating pure-python CP2K input file tools including preprocessing capabilities
  ☆56Updated last week
• MolCrafts / molpy
  A fast, clean, and composable toolkit for molecular modeling
  ☆39Updated this week
• zhangylch / REANN
  ☆63Updated last year