predicting charges on MOF atoms via a message passing MOFs
☆24Aug 18, 2020Updated 5 years ago
Alternatives and similar repositories for mpn_charges
Users that are interested in mpn_charges are comparing it to the libraries listed below
Sorting:
- Licensed under Academic Non-Commercial Share-Alike License☆18Sep 3, 2025Updated 6 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆11Sep 8, 2023Updated 2 years ago
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- Ideal Adsorbed Solution Theory☆61Jul 11, 2021Updated 4 years ago
- ☆41Jan 17, 2025Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- CHE 599 at Oregon State University☆21Dec 4, 2020Updated 5 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Feb 4, 2026Updated 3 weeks ago
- open data sets for machine learning pertaining to porous materials☆27Nov 28, 2023Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 4 months ago
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- ☆18Feb 1, 2023Updated 3 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆159Nov 15, 2025Updated 3 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆47Oct 22, 2023Updated 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 …☆12Nov 22, 2024Updated last year
- Design of metal-organic frameworks using deep dreaming approaches☆19Dec 2, 2025Updated 3 months ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 3 months ago
- Modification of RASPA2 code for GC-TMMC simulations☆12Apr 18, 2024Updated last year
- ☆19Jun 29, 2017Updated 8 years ago
- A julia package for the manipulation of crystal net representations and topology☆52Feb 13, 2026Updated 2 weeks ago
- ☆35Sep 18, 2025Updated 5 months ago
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 6 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆164May 24, 2023Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆30Jul 28, 2025Updated 7 months ago
- ☆25Mar 8, 2023Updated 2 years ago
- A workflow to create computation-ready metal-organic framework database.☆32Oct 9, 2025Updated 4 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆62Oct 2, 2025Updated 5 months ago
- Python library for the construction of porous materials using topology and building blocks.☆84May 28, 2025Updated 9 months ago
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated 3 weeks ago
- Mirror of http://zeoplusplus.org/☆13May 3, 2018Updated 7 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆27Sep 30, 2025Updated 5 months ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆28May 8, 2025Updated 9 months ago
- A framework for processing adsorption data and isotherm fitting☆86Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Jun 28, 2024Updated last year
- Charge equilibration method for crystal structures☆17Dec 16, 2022Updated 3 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆69Dec 7, 2025Updated 2 months ago