bafgreat / mofstructure
A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units
☆18Updated 2 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☆14Updated 2 months ago
- Basic sanity checks for MOFs.☆23Updated last year
- ☆20Updated last year
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆26Updated 7 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- ☆26Updated 3 weeks ago
- An ecosystem for digital reticular chemistry☆44Updated 4 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆47Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 3 weeks ago
- A fully featured ASE calculator for xTB☆16Updated 3 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆25Updated 4 months ago
- ☆16Updated 5 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 7 months ago
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆19Updated 2 years ago
- ☆16Updated 7 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆33Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- Python interface for the zeo++ package☆9Updated 5 months ago
- ☆11Updated this week
- ☆11Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated 11 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆30Updated 9 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 2 months ago
- Mirror of http://zeoplusplus.org/☆8Updated 6 years ago
- ☆10Updated this week
- Create new MOFs by combining generative AI and simulation on HPC☆20Updated this week
- rNets: A standalone package to visualize reaction networks☆14Updated 3 months ago
- Split a MOF into its building blocks.☆21Updated 2 years ago
- predicting charges on MOF atoms via a message passing MOFs☆23Updated 4 years ago