gabeguo / cdvae_xrdLinks
Deep PXRD Crystallography with CDVAE.
☆13Updated 2 months ago
Alternatives and similar repositories for cdvae_xrd
Users that are interested in cdvae_xrd are comparing it to the libraries listed below
Sorting:
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆38Updated last year
- ☆10Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆22Updated 7 months ago
- Diffusion Probabilistic CDVAE☆23Updated last year
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆20Updated 9 months ago
- Source code for generating materials with 20 space groups using PGCGM☆33Updated 2 years ago
- Higher-order equivariant neural networks for charge density prediction in materials☆57Updated 3 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆34Updated 5 months ago
- train and use graph-based ML models of potential energy surfaces☆91Updated last week
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆41Updated 5 months ago
- A repository for implementing graph network models based on atomic structures.☆85Updated 9 months ago
- Official implementation of DeepDFT model☆77Updated 2 years ago
- A text-guided diffusion model for crystal structure generation☆56Updated last week
- FTCP code☆34Updated last year
- Active Learning for Machine Learning Potentials☆55Updated last year
- ☆10Updated 4 months ago
- ☆30Updated 6 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 10 months ago
- A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes☆19Updated 3 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 8 months ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆33Updated 3 weeks ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆45Updated last week
- ☆24Updated 9 months ago
- ☆32Updated 4 years ago
- Code for automated fitting of machine learned interatomic potentials.☆77Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated 2 months ago
- ☆11Updated 3 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆19Updated 9 months ago
- MCMC-based algorithm for sampling surface reconstructions☆30Updated last month
- ☆25Updated last week