Alternatives and similar repositories for psiflow

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

• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆112Updated this week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆56Updated last month
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆105Updated this week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆63Updated 3 weeks ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated last month
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆127Updated last week
• BingqingCheng / cace
  ☆106Updated 2 weeks ago
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆91Updated last week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆63Updated 8 months ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆113Updated 3 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated 3 weeks ago
• imagdau / aseMolec
  ☆30Updated last month
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆126Updated 2 weeks ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆77Updated last week
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆74Updated last week
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆65Updated 2 weeks ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆123Updated 2 weeks ago
• lab-cosmo / pet-mad
  A universal interatomic potential for advanced materials modeling
  ☆73Updated last week
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆142Updated this week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆62Updated last week
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆114Updated last week
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆45Updated last week
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated 3 weeks ago
• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆125Updated 5 months ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆50Updated this week
• tblite / tblite
  Light-weight tight-binding framework
  ☆168Updated 3 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆53Updated 9 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆75Updated 2 weeks ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 6 months ago