Alternatives and similar repositories for CrystalGNNs

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

• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• Shen-Group / E2GNN
  ☆16Updated 7 months ago
• ixsluo / cond-cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆22Updated 8 months ago
• MilesZhao / PGCGM
  Source code for generating materials with 20 space groups using PGCGM
  ☆33Updated 2 years ago
• cyye001 / Con-CDVAE
  This is a conditionally generative model for crystal structures based on a modified version of CDVAE.
  ☆31Updated 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
• zhenpengyao / Supramolecular_VAE
  ☆32Updated 4 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• txie-93 / polymernet
  ☆22Updated 2 years ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆31Updated 2 months ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆60Updated 3 weeks ago
• michaeldalverson / CrysTens
  ☆26Updated 10 months ago
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆24Updated 6 months ago
• gomes-lab / Mat2Spec
  ☆28Updated 3 years ago
• PV-Lab / FTCP
  FTCP code
  ☆34Updated last year
• trachote / dp-cdvae
  Diffusion Probabilistic CDVAE
  ☆23Updated last year
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆31Updated 3 years ago
• imagdau / aseMolec
  ☆26Updated 2 weeks ago
• EmperorJia / EquiCSP
  Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)
  ☆21Updated 10 months ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆34Updated 6 months ago
• schwallergroup / AdsMT
  Multimodal Transformer for Predicting Global Minimum Adsorption Energy
  ☆16Updated 2 months ago
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆19Updated 9 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆43Updated 2 weeks ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆20Updated 9 months ago
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆37Updated last year
• AC-BO-Hackathon / ac-bo-hackathon.github.io
  ☆10Updated last week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 9 months ago
• MilesZhao / CubicGAN
  This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.
  ☆10Updated 3 years ago