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
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆19Updated 3 years ago
• MilesZhao / PGCGM
  Source code for generating materials with 20 space groups using PGCGM
  ☆34Updated 2 years ago
• Shen-Group / E2GNN
  ☆20Updated last year
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆66Updated 5 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 11 months ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆34Updated 3 years ago
• PV-Lab / FTCP
  FTCP code
  ☆35Updated 2 years ago
• hspark1212 / MOFreinforce
  A Reinforcement Framework for Inverse Design of MOFs
  ☆32Updated last year
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated 2 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆79Updated 3 years ago
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆28Updated 10 months ago
• michaeldalverson / CrysTens
  ☆26Updated last year
• ixsluo / cond-cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆25Updated last year
• zhenpengyao / Supramolecular_VAE
  ☆34Updated last month
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆61Updated 3 months ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• imagdau / aseMolec
  ☆30Updated last month
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆65Updated 8 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• AdeeshKolluru / AdsorbDiff
  [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
  ☆20Updated last year
• cyye001 / Con-CDVAE
  This is a conditionally generative model for crystal structures based on a modified version of CDVAE.
  ☆36Updated 3 weeks ago
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆61Updated last month
• gomes-lab / Mat2Spec
  ☆29Updated 3 years 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.
  ☆22Updated last year
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆38Updated last month
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆46Updated last month
• schwallergroup / AdsMT
  Multimodal Transformer for Predicting Global Minimum Adsorption Energy
  ☆24Updated 7 months ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆21Updated 7 months ago