Alternatives and similar repositories for deepmd-gnn

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

• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 7 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆126Updated 2 weeks ago
• BingqingCheng / cace
  ☆101Updated last week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 weeks ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆69Updated last month
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated last month
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆25Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆20Updated last year
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆31Updated this week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 6 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆104Updated this week
• imagdau / aseMolec
  ☆30Updated 3 weeks ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆38Updated 4 years ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆53Updated last month
• zhangylch / REANN
  ☆62Updated 10 months ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆124Updated this week
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆40Updated 3 weeks ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated last week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆62Updated last week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆84Updated 2 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated 3 weeks ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆71Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 2 months ago
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆21Updated 2 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated this week
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆60Updated 3 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆84Updated last week