An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)
☆10Dec 17, 2022Updated 3 years ago
Alternatives and similar repositories for jax-xtal
Users that are interested in jax-xtal are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆68May 3, 2024Updated last year
- Materials Transformers☆25Feb 4, 2023Updated 3 years ago
- Generative deep learning model for inorganic materials☆20Mar 24, 2023Updated 3 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆23Mar 3, 2023Updated 3 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- On-the-fly generator of space-group irreducible representations☆56Updated this week
- Codes for translating structural defects to atomic properties☆14Sep 12, 2022Updated 3 years ago
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆12Sep 10, 2025Updated 6 months ago
- ☆24Jul 27, 2022Updated 3 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Feb 11, 2026Updated last month
- Introducing AlloyBERT: a transformer encoder-based model for predicting alloy properties from textual inputs. Leveraging RoBERTa and self…☆12Aug 5, 2024Updated last year
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆110Dec 15, 2023Updated 2 years ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.☆18Jan 3, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A C API and reference implementation for CIF 2.0 (and earlier)☆15Jul 5, 2021Updated 4 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Lectures, Assignments and Projects for all the courses I undertook during my Master in Machine Learning at Mila for 2019 - 2020☆13Sep 9, 2022Updated 3 years ago
- Illustrating how to publish battery data☆13May 27, 2025Updated 9 months ago
- Probing the limitations of multimodal language models for chemistry and materials research☆23Feb 1, 2026Updated last month
- Inorganic Reaction Prediction☆11Jul 25, 2024Updated last year
- The Core Scientific Dataset Model (CSDM): A versatile and light-weight file-format for scientific datasets.☆18Dec 10, 2025Updated 3 months ago
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14May 5, 2025Updated 10 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆14Dec 6, 2023Updated 2 years ago
- Materials for Graph Models and Graph Networks☆11Jul 6, 2018Updated 7 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Jun 1, 2024Updated last year
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆11Aug 18, 2023Updated 2 years ago
- ☆16Aug 5, 2022Updated 3 years ago
- Synthesis generative model☆48Apr 24, 2025Updated 11 months ago
- ☆17Mar 24, 2025Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆45Mar 20, 2026Updated last week
- PHP/MySQL-based chemical inventory/Electronic Lab Notebook for chemistry☆13Jul 11, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Python binding for Citrine's GEMD data model☆13Mar 4, 2026Updated 3 weeks ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- This repository contains organizational notes and details for the CECAM MADICES workshop, 7th-9th February 2022.☆13Feb 22, 2022Updated 4 years ago
- ☆28Aug 21, 2023Updated 2 years ago
- The TurboGAP code☆20Updated this week
- A graph database tool for experimental data in materials science and chemistry.☆19Jan 7, 2025Updated last year
- Sequential Learning App for Materials Discovery ("SLAMD") - Web Version☆21Apr 2, 2025Updated 11 months ago