matbench-submission-coGN / CrystalGNNs
☆10Updated last year
Alternatives and similar repositories for CrystalGNNs:
Users that are interested in CrystalGNNs are comparing it to the libraries listed below
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆36Updated 10 months ago
- Source code for generating materials with 20 space groups using PGCGM☆32Updated 2 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆19Updated 6 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆19Updated 7 months ago
- Original implementation of CSPML☆24Updated 3 months ago
- FTCP code☆33Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆30Updated 4 months ago
- This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.☆10Updated 2 years ago
- Official implementation of DeepDFT model☆75Updated 2 years ago
- ☆32Updated 4 years ago
- ☆24Updated 7 months ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated last month
- ☆25Updated last year
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆40Updated 4 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆44Updated 7 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆47Updated last year
- Active Learning for Machine Learning Potentials☆54Updated 11 months ago
- ☆26Updated 4 months ago
- A text-guided diffusion model for crystal structure generation☆37Updated 2 months ago
- ☆28Updated 3 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆41Updated last week
- Diffusion Probabilistic CDVAE☆23Updated last year
- ☆12Updated 5 months ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆40Updated 5 months ago
- Basic sanity checks for MOFs.☆26Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated 2 weeks ago