Charge equilibration method for crystal structures
☆18Dec 16, 2022Updated 3 years ago
Alternatives and similar repositories for EQeq
Users that are interested in EQeq are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Feb 21, 2024Updated 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
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Dec 13, 2024Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆11Sep 8, 2023Updated 2 years ago
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- 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 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
- ☆15Sep 14, 2023Updated 2 years ago
- Design of metal-organic frameworks using deep dreaming approaches☆19Dec 2, 2025Updated 3 months ago
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated last year
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 6 months ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 4 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 2 years ago
- 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.
- CoRE-MOF as a Python package☆22Nov 21, 2024Updated last year
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- ☆32Jul 25, 2025Updated 8 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- This software is a general purpose classical simulation package. Online documentation available at:☆92Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆63Oct 2, 2025Updated 5 months ago
- 适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合,可用于并行计算等温线、高通量模拟,zeo++参数自动化计 算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for para…☆56Apr 1, 2025Updated 11 months ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 7 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated last year
- 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.
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated last year
- Python library for the construction of porous materials using topology and building blocks.☆84May 28, 2025Updated 10 months ago
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆22Mar 20, 2022Updated 4 years ago
- [UNMAINTAINED] Lammps data file creation☆28May 28, 2018Updated 7 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆81Jan 4, 2026Updated 2 months ago
- ☆36Sep 18, 2025Updated 6 months ago
- ☆25Mar 8, 2023Updated 3 years ago
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 7 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆49Oct 22, 2023Updated 2 years ago
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- ☆38Dec 16, 2021Updated 4 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆43Oct 17, 2025Updated 5 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Jun 21, 2023Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- Generation, analysis and visualization of reticular ornaments using Gavrog.☆37Dec 29, 2023Updated 2 years ago