nakulrampal / betsi-guiView external linksLinks
BET Surface Identification - a program that fully implements the rouquerol criteria
☆15Jul 6, 2023Updated 2 years ago
Alternatives and similar repositories for betsi-gui
Users that are interested in betsi-gui are comparing it to the libraries listed below
Sorting:
- PSA simulation code☆21Jan 27, 2023Updated 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 9 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Jun 21, 2023Updated 2 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Dec 13, 2024Updated last year
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- Charge equilibration method for crystal structures☆17Dec 16, 2022Updated 3 years ago
- A universal file format for gas adsorption experiments☆22Jan 6, 2026Updated last month
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆19Dec 30, 2025Updated last month
- A Qt graphical user interface for pyGAPS. WIP.☆21Jun 26, 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
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 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 3 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 5 months ago
- ☆32Jul 25, 2025Updated 6 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆56Dec 29, 2023Updated 2 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
- GPU Monte Carlo Simulation Code with a taste of RASPA☆79Jan 4, 2026Updated last month
- This software is a general purpose classical simulation package. Online documentation available at:☆91Feb 8, 2026Updated last week
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated 10 months ago
- A framework for processing adsorption data and isotherm fitting☆84Mar 4, 2025Updated 11 months ago
- CoRE-MOF as a Python package☆22Nov 21, 2024Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆46Oct 22, 2023Updated 2 years ago
- A package for parsing, validating, analyzing, and simulating impedance spectra.☆28May 22, 2025Updated 8 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 10 months ago
- Automated calculation of cavity in molecular cages☆24Dec 7, 2025Updated 2 months ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆21Nov 13, 2021Updated 4 years ago
- ☆67Mar 13, 2024Updated last year
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 4 years ago
- A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…☆28Jan 5, 2022Updated 4 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆69Dec 7, 2025Updated 2 months ago
- Computational chemistry software tutorials☆27Jan 15, 2019Updated 7 years ago
- Awesome list of open source tools that can help simulate, treat understand or disseminate adsorption data.☆31Jun 1, 2023Updated 2 years ago
- [UNMAINTAINED] Lammps data file creation☆28May 28, 2018Updated 7 years ago
- ☆35May 23, 2025Updated 8 months ago
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆84May 28, 2025Updated 8 months ago
- A Set of Tutorials for the LAMMPS Simulation Package☆39Oct 1, 2025Updated 4 months ago