Alternatives and similar repositories for deepmd-gnn:

Users that are interested in deepmd-gnn are comparing it to the libraries listed below

• imagdau / aseMolec
  ☆25Updated last year
• BingqingCheng / cace
  ☆73Updated this week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆41Updated this week
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆32Updated 3 months ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 7 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆76Updated this week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆27Updated last month
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆46Updated 7 months ago
• cc-ats / mlp_tutorial
  ☆26Updated last year
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆87Updated 3 weeks ago
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆80Updated last week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated 11 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆75Updated 2 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated 3 months ago
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆33Updated this week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆36Updated last week
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆42Updated last week
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆27Updated last year
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆56Updated last month
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆19Updated last year
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆66Updated last week
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆12Updated this week
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆44Updated 4 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆87Updated 2 weeks ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆47Updated this week
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 7 months ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆90Updated last week