Alternatives and similar repositories for DeepDFT:

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

• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆47Updated last year
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆40Updated 5 months ago
• BingqingCheng / cace
  ☆67Updated this week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆83Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆43Updated 7 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆72Updated 2 years ago
• imagdau / aseMolec
  ☆25Updated 11 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆66Updated 4 months ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆69Updated 3 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆76Updated this week
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 6 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated 2 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆44Updated this week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆54Updated 2 weeks ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆86Updated 2 weeks ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆19Updated 7 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆46Updated last week
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆40Updated last week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆35Updated 3 weeks ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆94Updated 5 months ago
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆54Updated last month
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆78Updated 2 weeks 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…
  ☆27Updated 4 years ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• ACEsuit / mace-foundations
  MACE-MP models
  ☆93Updated 2 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆54Updated 10 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆66Updated this week
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆75Updated 8 months ago
• txie-93 / polymernet
  ☆22Updated 2 years ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆56Updated last week