PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic frameworks.
☆12Nov 22, 2024Updated last year
Alternatives and similar repositories for pacmof
Users that are interested in pacmof are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Design of metal-organic frameworks using deep dreaming approaches☆19Dec 2, 2025Updated 3 months ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆24Feb 4, 2026Updated last month
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated last year
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 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
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆28May 8, 2025Updated 10 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 6 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- This software is a general purpose classical simulation package. Online documentation available at:☆92Mar 22, 2026Updated last week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Mar 16, 2026Updated last week
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 4 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆14Jul 15, 2020Updated 5 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆30Jul 28, 2025Updated 8 months ago
- ☆18Feb 1, 2023Updated 3 years ago
- A workflow to create computation-ready metal-organic framework database.☆34Oct 9, 2025Updated 5 months ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Dec 13, 2024Updated last year
- A collection of crystal structures from first-principles simulations☆39Apr 9, 2020Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- A knowledge graph unifying computational and experimental data for MOFs☆44Nov 14, 2025Updated 4 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- ☆71Apr 7, 2021Updated 4 years ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆16Nov 14, 2025Updated 4 months ago
- The MOF website for property prediction and community engagement.☆39Oct 24, 2025Updated 5 months ago
- A framework for processing adsorption data and isotherm fitting☆87Mar 19, 2026Updated last week
- ☆36Sep 18, 2025Updated 6 months ago
- iRASPA for linux and windows☆36Aug 27, 2024Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Ideal Adsorbed Solution Theory☆63Jul 11, 2021Updated 4 years ago
- ☆15Sep 14, 2023Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆43Oct 17, 2025Updated 5 months ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 7 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 2 years ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆37Dec 17, 2025Updated 3 months ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆81Jan 4, 2026Updated 2 months ago