Alternatives and similar repositories for CrystalGNNs:

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

• MilesZhao / PGCGM
  Source code for generating materials with 20 space groups using PGCGM
  ☆32Updated 2 years ago
• ixsluo / cond-cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆19Updated 7 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆36Updated 11 months 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
• PV-Lab / FTCP
  FTCP code
  ☆34Updated last year
• zhenpengyao / Supramolecular_VAE
  ☆32Updated 4 years ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆38Updated 2 months ago
• michaeldalverson / CrysTens
  ☆24Updated 8 months ago
• trachote / dp-cdvae
  Diffusion Probabilistic CDVAE
  ☆23Updated last year
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆19Updated 8 months ago
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆40Updated 4 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"
  ☆33Updated 4 months ago
• zmyybc / AlphaNet
  A Local Frame-based Atomistic Potential
  ☆23Updated this week
• cyye001 / Con-CDVAE
  ☆28Updated 5 months ago
• gomes-lab / Mat2Spec
  ☆28Updated 3 years ago
• EmperorJia / EquiCSP
  Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)
  ☆20Updated 8 months ago
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆24Updated 4 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆75Updated 2 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated 11 months ago
• Shen-Group / E2GNN
  ☆15Updated 6 months ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆18Updated 2 years ago
• MilesZhao / CubicGAN
  This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.
  ☆10Updated 2 years ago
• FERMat-ML / OMatG
  ☆16Updated last week
• AC-BO-Hackathon / ac-bo-hackathon.github.io
  ☆10Updated 3 weeks ago
• hspark1212 / MOFreinforce
  A Reinforcement Framework for Inverse Design of MOFs
  ☆27Updated 9 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆72Updated 3 years ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆26Updated 3 weeks ago
• txie-93 / polymernet
  ☆22Updated 2 years ago
• hoffmannjordan / Encoding-Decoding-3D-Crystals
  "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…
  ☆35Updated 5 years ago