NU-CUCIS / ALIGNNTLLinks
☆11Updated last year
Alternatives and similar repositories for ALIGNNTL
Users that are interested in ALIGNNTL are comparing it to the libraries listed below
Sorting:
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Updated last year
- ☆26Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆53Updated 3 weeks ago
- FTCP code☆35Updated 2 years ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆27Updated 11 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆25Updated last year
- AI for crystal materials☆98Updated this week
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆135Updated 7 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆141Updated 2 months ago
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆15Updated 7 months ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆37Updated last month
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆127Updated last month
- Diffusion Probabilistic CDVAE☆25Updated 2 years ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆289Updated 3 months ago
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆10Updated 2 years ago
- ☆23Updated last year
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆21Updated 4 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆114Updated last year
- Scalable graph neural networks for materials property prediction☆63Updated last year
- ☆15Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆79Updated 6 months ago
- A text-guided diffusion model for crystal structure generation☆70Updated 6 months ago
- Source code for generating materials with 20 space groups using PGCGM☆34Updated 2 years ago
- A repository for implementing graph network models based on atomic structures.☆99Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆204Updated 2 weeks ago
- Zeolite GAN☆24Updated 5 years ago
- A collection of Neural Network Models for chemistry☆173Updated 2 months ago
- Crystal Edge Graph Attention Neural Network☆24Updated last year
- Minimal implementation of graph attention student model architecture☆12Updated last week