Alternatives and similar repositories for charge_transfer_nnp

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

• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆82Updated 3 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆49Updated 2 years ago
• imagdau / aseMolec
  ☆32Updated 3 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆86Updated 2 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆58Updated 11 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated last month
• Shen-Group / E2GNN
  ☆24Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• atomind-ai / mlip-arena
  🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …
  ☆87Updated 3 weeks ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated 2 months ago
• ChengUCB / les
  ☆40Updated last month
• pfnet-research / torch-dftd
  pytorch implementation of dftd2 & dftd3 (not actively maintained)
  ☆91Updated last week
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆55Updated 2 months ago
• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆119Updated last month
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 4 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆67Updated last month
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last month
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆23Updated 3 years ago
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆28Updated 3 years ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆19Updated 3 years ago
• BingqingCheng / cace
  ☆116Updated last week
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆32Updated last year
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆15Updated last week
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆71Updated last month
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated last week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated last month
• 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
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• dwiddo / average-minimum-distance
  Descriptors (isometry invariants) of crystals based on geometry.
  ☆36Updated 2 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆63Updated 10 months ago