jiaor17 / DiffCSP-PP
[ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
☆40Updated 4 months ago
Alternatives and similar repositories for DiffCSP-PP:
Users that are interested in DiffCSP-PP are comparing it to the libraries listed below
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆19Updated 7 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆20Updated 8 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆112Updated 3 weeks ago
- ☆24Updated 8 months ago
- Diffusion Probabilistic CDVAE☆23Updated last year
- FTCP code☆34Updated last year
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆20Updated 4 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆36Updated 11 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- A repository for implementing graph network models based on atomic structures.☆77Updated 9 months ago
- Official implementation of DeepDFT model☆75Updated 2 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆47Updated last year
- A text-guided diffusion model for crystal structure generation☆38Updated 2 months ago
- AI for crystal materials☆41Updated this week
- Source code for generating materials with 20 space groups using PGCGM☆32Updated 2 years ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆18Updated 2 years ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆41Updated this week
- A Large Language Model of the CIF format for Crystal Structure Generation☆99Updated 3 months ago
- ☆10Updated 3 months ago
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆12Updated this week
- ☆28Updated 5 months ago
- ☆15Updated 6 months ago
- ☆33Updated 9 months ago
- ☆10Updated last year
- ☆10Updated last year
- ☆28Updated 3 years ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆81Updated 4 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆72Updated 3 years ago
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆92Updated 2 months ago
- Python library for the construction of porous materials using topology and building blocks.☆66Updated 4 months ago