sadmanomee / ParetoCSPLinks
Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm
☆15Updated 4 months ago
Alternatives and similar repositories for ParetoCSP
Users that are interested in ParetoCSP are comparing it to the libraries listed below
Sorting:
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆50Updated 3 months ago
- FTCP code☆35Updated last year
- Python library for the construction of porous materials using topology and building blocks.☆72Updated 3 months ago
- ☆26Updated last year
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆34Updated 2 months ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆19Updated 3 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆71Updated 2 weeks ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆24Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆116Updated 5 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆24Updated 11 months ago
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆10Updated 2 years ago
- ☆60Updated 4 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆65Updated 2 years ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆125Updated 5 months ago
- Source code for generating materials with 20 space groups using PGCGM☆33Updated 2 years ago
- ☆10Updated last year
- AI for crystal materials☆80Updated 3 weeks ago
- Crystal Edge Graph Attention Neural Network☆22Updated last year
- A text-guided diffusion model for crystal structure generation☆62Updated 3 months ago
- ☆90Updated last week
- A Large Language Model of the CIF format for Crystal Structure Generation☆124Updated 8 months ago
- ☆19Updated 10 months ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆24Updated 8 months ago
- Code for automated fitting of machine learned interatomic potentials.☆118Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆146Updated this week
- BERTOS: transformer for oxidation state prediction☆14Updated 4 months ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆20Updated 5 months ago
- A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes☆32Updated 3 weeks ago
- Original implementation of CSPML☆27Updated 8 months ago