Create new MOFs by combining generative AI and simulation on HPC
☆29May 30, 2026Updated last month
Alternatives and similar repositories for mof-generation-at-scale
Users that are interested in mof-generation-at-scale are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- ☆37Sep 18, 2025Updated 10 months ago
- Split a MOF into its building blocks.☆25Dec 24, 2022Updated 3 years ago
- Library for steering campaigns of simulations on supercomputers☆61Jun 2, 2025Updated last year
- ☆25Mar 8, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 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
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆18Updated this week
- CoRE-MOF as a Python package☆25Nov 21, 2024Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Jul 20, 2026Updated last week
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Python package template☆19Updated this week
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆95Jun 28, 2026Updated last month
- 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.
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆22Jun 28, 2024Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆92Updated this week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Jul 14, 2026Updated 2 weeks ago
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated last year
- 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
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆18Aug 24, 2025Updated 11 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆25Updated this week
- 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.
- Tools for implementing and consuming OPTIMADE APIs in Python☆91Updated this week
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- Designing new molecules as fast as possible with AI and simulation☆13Feb 12, 2025Updated last year
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆22Mar 20, 2022Updated 4 years ago
- Encoding chemistry to interpret crystallographic data☆30Jul 21, 2026Updated last week
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Jupyter Book source files for MSD summer research internship.☆23Jul 6, 2023Updated 3 years ago
- ☆17Mar 24, 2025Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆66Jun 5, 2026Updated last month
- A system for rapid identification and analysis of metal-organic frameworks☆70Dec 7, 2025Updated 7 months ago
- ☆15Nov 29, 2023Updated 2 years ago
- A julia package for the manipulation of crystal net representations and topology☆55May 1, 2026Updated 2 months ago
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago