Alternatives and similar repositories for E2GNN:

Users that are interested in E2GNN are comparing it to the libraries listed below

• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated 2 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆46Updated 2 weeks ago
• imagdau / aseMolec
  ☆24Updated 11 months ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆16Updated 2 years ago
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆17Updated 7 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆38Updated 3 weeks ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆44Updated 3 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆53Updated this week
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆24Updated 3 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆76Updated this week
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆29Updated last month
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 4 years ago
• zhaoqy1996 / YARP
  ☆42Updated 2 years ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆37Updated last month
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆35Updated last week
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆18Updated 8 months ago
• mphowardlab / relentless
  Computational materials design, with less code.
  ☆11Updated last week
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆16Updated 5 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated last month
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆16Updated 5 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆52Updated 2 weeks ago
• BingqingCheng / cace
  ☆63Updated 2 weeks ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆40Updated 5 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆54Updated this week
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated 2 weeks ago
• dft-dutoit / XPOT
  Cross-platform Optimizer for ML Interatomic Potentials
  ☆14Updated 4 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆47Updated last year
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆36Updated this week