bafgreat / mofstructure
A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units
☆18Updated 3 months ago
Alternatives and similar repositories for mofstructure:
Users that are interested in mofstructure are comparing it to the libraries listed below
- CoRE-MOF as a Python package☆15Updated 3 months ago
- Basic sanity checks for MOFs.☆25Updated last year
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- ☆26Updated last month
- ☆22Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last month
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆49Updated 3 weeks ago
- Create new MOFs by combining generative AI and simulation on HPC☆24Updated this week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 8 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- An ecosystem for digital reticular chemistry☆45Updated 5 months ago
- ☆16Updated 7 years ago
- ☆16Updated 6 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 8 months ago
- Python interface for the zeo++ package☆9Updated 6 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 3 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆26Updated 5 months ago
- Split a MOF into its building blocks.☆22Updated 2 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated last year
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆19Updated 2 years ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆19Updated last month
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆33Updated last year
- A fully featured ASE calculator for xTB☆16Updated 4 months ago
- predicting charges on MOF atoms via a message passing MOFs☆23Updated 4 years ago
- Mirror of http://zeoplusplus.org/☆8Updated 6 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- ☆14Updated this week
- ☆16Updated 4 months ago