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:
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 11 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆25Aug 3, 2026Updated 2 weeks ago
- A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials☆19Sep 22, 2025Updated 10 months ago
- Basic sanity checks for MOFs.☆34Jul 6, 2026Updated last month
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆19Mar 27, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 2 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆30May 8, 2025Updated last year
- Design of metal-organic frameworks using deep dreaming approaches☆21Dec 2, 2025Updated 8 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- Heat capacity predictor for porous materials☆15Jun 13, 2024Updated 2 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆102Updated this week
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 4 years ago
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 10 months ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 3 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆33Jul 28, 2025Updated last year
- ☆18Feb 1, 2023Updated 3 years ago
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆15Jul 15, 2020Updated 6 years ago
- A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE☆21Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆46Dec 17, 2025Updated 8 months ago
- CoRE-MOF as a Python package☆25Nov 21, 2024Updated last year
- ☆15Jul 22, 2026Updated 3 weeks ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 6 years ago
- ☆72Apr 7, 2021Updated 5 years ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆20Jul 19, 2026Updated 3 weeks ago
- A framework for processing adsorption data and isotherm fitting☆91Mar 19, 2026Updated 5 months ago
- The MOF website for property prediction and community engagement.☆42Oct 24, 2025Updated 9 months ago
- iRASPA for linux☆37Updated this week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- ☆37Sep 18, 2025Updated 11 months ago
- Ideal Adsorbed Solution Theory☆66Jul 11, 2021Updated 5 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 11 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 3 years ago
- A collection of crystal structures from first-principles simulations☆40Apr 9, 2020Updated 6 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week