Alternatives and similar repositories for charge_transfer_nnp:

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

• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated last month
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆43Updated 6 months ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated this week
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆71Updated 2 years ago
• imagdau / aseMolec
  ☆24Updated 11 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆35Updated 9 months ago
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆41Updated 5 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆78Updated this week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆52Updated 10 months ago
• gomes-lab / Mat2Spec
  ☆28Updated 2 years ago
• lab-cosmo / pet-mad
  A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential
  ☆36Updated this week
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆24Updated 2 weeks ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆35Updated 2 weeks ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆18Updated 2 years ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆51Updated last week
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆27Updated 10 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆46Updated last year
• BingqingCheng / cace
  ☆61Updated last week
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆14Updated 3 years ago
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆21Updated 9 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆71Updated last week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆46Updated this week
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆28Updated 3 weeks ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 6 months ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆49Updated 2 weeks ago
• atomicarchitects / phonax
  ☆21Updated last year
• Shen-Group / E2GNN
  ☆11Updated 4 months ago
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆23Updated 3 months ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆32Updated 4 months ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆40Updated last week