peteboyd / tobascco
☆14Updated 2 years ago
Alternatives and similar repositories for tobascco:
Users that are interested in tobascco are comparing it to the libraries listed below
- Basic sanity checks for MOFs.☆25Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- ☆26Updated 2 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆34Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated last year
- An ecosystem for digital reticular chemistry☆47Updated 6 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated this week
- 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
- ☆30Updated 3 years 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
- ☆15Updated this week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 9 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 2 weeks ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆26Updated 6 months ago
- Python interface for the zeo++ package☆9Updated 7 months ago
- ☆16Updated 7 years ago
- predicting charges on MOF atoms via a message passing MOFs☆23Updated 4 years ago
- ☆22Updated 2 years ago
- ☆26Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆50Updated this week
- Mirror of http://zeoplusplus.org/☆8Updated 6 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆17Updated 4 months ago
- ☆16Updated 7 months ago
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆19Updated 3 years ago
- zeo++ fork of the LSMO☆11Updated 2 years ago
- ☆31Updated 2 months ago
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year