WilmerLab / mofun
☆18Updated last year
Related projects: ⓘ
- ☆23Updated 2 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆15Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆15Updated 3 years ago
- Basic sanity checks for MOFs.☆21Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆40Updated 2 weeks ago
- rNets: A standalone package to visualize reaction networks☆11Updated 2 weeks ago
- An ecosystem for digital reticular chemistry☆43Updated last week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆13Updated 6 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆23Updated 8 months ago
- Charge equilibration method for crystal structures☆9Updated last year
- A fully featured ASE calculator for xTB☆12Updated last week
- ☆34Updated last week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 4 months ago
- predicting charges on MOF atoms via a message passing MOFs☆22Updated 4 years ago
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆17Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆15Updated 3 months ago
- Program for revealing non-covalent interactions☆30Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 5 months ago
- ☆15Updated 7 years ago
- ☆22Updated this week
- ☆30Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆32Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆27Updated 5 months ago
- A software for automating materials science computations☆30Updated 2 months ago
- Repository to host supporting information and code samples for Accelerated DFT☆12Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆24Updated 2 weeks ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆35Updated 10 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆13Updated 3 weeks 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 2 months ago
- open data sets for machine learning pertaining to porous materials☆23Updated 9 months ago