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
  ☆117Updated 7 months ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆51Updated this week
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆91Updated 2 weeks ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆121Updated 2 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 2 months ago
• deepmodeling / DMFF
  DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…
  ☆181Updated last week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆132Updated last week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆70Updated last week
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆98Updated 6 months ago
• cc-ats / mlp_tutorial
  ☆30Updated 2 years ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 9 months ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year
• robinzyb / ECToolkits
  A package to process electrochemical results from atomistic simulations.
  ☆16Updated 4 months ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• Teoroo-CMC / PiNN
  A Python library for building atomic neural networks
  ☆120Updated 2 months ago
• deepmodeling / dpti
  A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
  ☆30Updated last week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated last month
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆122Updated 3 weeks ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆137Updated last month
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆99Updated 3 years ago
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆78Updated 4 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated this week
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆20Updated 2 years ago
• zhaoqy1996 / YARP
  ☆50Updated 3 years ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆91Updated last week
• chenggroup / ai2-kit
  A toolkit featured artificial intelligence × ab initio for computational chemistry research.
  ☆81Updated last month
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆40Updated 4 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