sadmanomee / ParetoCSP
Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm
☆11Updated 11 months ago
Alternatives and similar repositories for ParetoCSP:
Users that are interested in ParetoCSP are comparing it to the libraries listed below
- ☆23Updated 7 months ago
- This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.☆10Updated 2 years ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆17Updated 3 years ago
- FTCP code☆33Updated last year
- A text-guided diffusion model for crystal structure generation☆37Updated last month
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Original implementation of CSPML☆23Updated 3 months ago
- Python library for the construction of porous materials using topology and building blocks.☆64Updated 3 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆19Updated 5 months ago
- Source code for generating materials with 20 space groups using PGCGM☆33Updated 2 years ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆38Updated 3 months ago
- Diffusion Probabilistic CDVAE☆23Updated last year
- Crystal graph attention neural networks for materials prediction☆27Updated last year
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆65Updated 2 weeks ago
- ☆26Updated 4 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆36Updated 9 months ago
- Deep learning framework for atomistic image data☆33Updated 2 months ago
- ☆33Updated 8 months ago
- Crystal Graph Convolutional Neural Networks tutorial☆23Updated 2 years ago
- Active Learning for Machine Learning Potentials☆52Updated 10 months ago
- ☆16Updated last year
- ☆12Updated last year
- ☆26Updated 3 years ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆38Updated 5 years ago
- ☆10Updated last year
- Universal Transfer Learning in Porous Materials, including MOFs.☆94Updated 9 months ago
- Heat capacity predictor for porous materials☆13Updated 9 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆51Updated 3 months ago
- ☆26Updated 3 years ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆54Updated 2 months ago