Python code for the paper Bayesian Optimization of Nanoporous Materials.
☆24Mar 3, 2023Updated 3 years ago
Alternatives and similar repositories for BO_of_COFs
Users that are interested in BO_of_COFs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆35Aug 3, 2021Updated 5 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆38Oct 8, 2026Updated last week
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆14Sep 10, 2025Updated last year
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- 10.26434/chemrxiv-2022-qqxd1☆10Oct 26, 2022Updated 3 years ago
- An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)☆10Dec 17, 2022Updated 3 years ago
- Superconductors material dataset☆29Dec 5, 2023Updated 2 years ago
- open data sets for machine learning pertaining to porous materials☆28Nov 28, 2023Updated 2 years ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 5 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Oct 1, 2026Updated 2 weeks ago
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- Benchmarking☆36Nov 18, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Mirror of http://zeoplusplus.org/☆15May 3, 2018Updated 8 years ago
- ☆10Mar 25, 2023Updated 3 years ago
- Inverse materials design via invertible neural networks☆67Mar 20, 2023Updated 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- ☆14Nov 8, 2025Updated 11 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆67Aug 11, 2026Updated 2 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆70Dec 7, 2025Updated 10 months ago
- Course repository for 06-623☆13Mar 31, 2020Updated 6 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆14Apr 12, 2026Updated 6 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆166Nov 15, 2025Updated 11 months ago
- ☆16Oct 8, 2023Updated 3 years ago
- Natural language computational chemistry command line interface.☆46Feb 4, 2023Updated 3 years ago
- Bayesian Optimization for Anything: A high-level Bayesian optimization framework and model wrapping toolkit. It provides an easy-to-use i…☆13Jun 22, 2026Updated 3 months ago
- A Schrödinger-Poisson solver for 2D materials with 1D interfaces (wires)☆23Jan 24, 2022Updated 4 years ago
- Generate random alloys and compute various properties☆72May 26, 2026Updated 4 months ago
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- Tracking citations of atomistic simulation engines☆28Oct 6, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)☆10Feb 26, 2025Updated last year
- Atomistic Manipulation Toolkit☆35Sep 23, 2026Updated 3 weeks ago
- Classical molecular simulation code☆180Jul 13, 2024Updated 2 years ago
- The TurboGAP code☆21Oct 1, 2026Updated 2 weeks ago
- hierachical automation of the natural sciences☆27Feb 12, 2025Updated last year
- Common NLP (text mining) tools for materials science and chemistry, for groups at Lawrence Berkeley National Lab (LBNL) and beyond.☆23Jul 8, 2022Updated 4 years ago
- Split a MOF into its building blocks.☆25Dec 24, 2022Updated 3 years ago