Alternatives and similar repositories for E2GNN

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

• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆31Updated this week
• CSML-IIT-UCL / franken
  ML potentials via transfer learning
  ☆20Updated 2 months 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…
  ☆23Updated last year
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆37Updated last week
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆25Updated 7 months ago
• BingqingCheng / cace
  ☆101Updated last week
• BingqingCheng / LES-BEC
  ☆13Updated 2 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 2 months ago
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆35Updated this week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆74Updated last month
• imagdau / aseMolec
  ☆30Updated 3 weeks ago
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆34Updated 6 months ago
• bwhou1997 / VAE-DFT
  ☆13Updated 11 months ago
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆27Updated 10 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆40Updated 3 weeks ago
• maurergroup / MACE-H
  Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages
  ☆24Updated last week
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆48Updated last month
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆46Updated this week
• ChengUCB / les
  ☆27Updated last month
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆64Updated 4 months ago
• yuanyue-liu-group / CP-MACE
  ☆31Updated last month
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆86Updated last month
• qiqb-osaka / mace-osaka24
  MACE_Osaka24 models
  ☆19Updated 10 months ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆14Updated 3 years ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆126Updated 2 weeks ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 7 months ago
• BingqingCheng / cace-lr-fit
  ☆14Updated 2 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago