A collection of tools I created related to the molecular simulations package RASPA.
☆13Dec 4, 2023Updated 2 years ago
Alternatives and similar repositories for RASPA-tools
Users that are interested in RASPA-tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An interpretable pore graph neural network used to predict gas adsorption capacity of nanoporous materials☆12Oct 23, 2026Updated 2 weeks ago
- ASE calculator for RASPA2☆12Feb 1, 2025Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆18Feb 21, 2024Updated 2 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated last year
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆22Sep 17, 2026Updated last month
- AI Agents on 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.
- A tool collection of the Computational Materials Chemistry group at the Ruhr-University Bochum☆17Jan 28, 2026Updated 9 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated 3 weeks ago
- A recommendation system for MOFs leveraging only PXRDs and precursors☆12Sep 13, 2025Updated last year
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 6 months ago
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Python code to initialize adsorbates on MOFs☆12May 22, 2023Updated 3 years ago
- A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE☆24Updated this week
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆13Mar 24, 2025Updated last year
- Modification of RASPA2 code for GC-TMMC simulations☆14Apr 18, 2024Updated 2 years ago
- ☆25Mar 8, 2023Updated 3 years ago
- ☆16Dec 24, 2025Updated 10 months ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆101Oct 23, 2026Updated 2 weeks 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…☆58Apr 1, 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
- ☆43Jan 17, 2025Updated last year
- Poreblazer is a set of Fortran 90 tools for structural characterization of porous materials.☆13Feb 28, 2018Updated 8 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated 2 years ago
- A workflow to create computation-ready metal-organic framework database.☆45Oct 29, 2026Updated last week
- Heat capacity predictor for porous materials☆16Jun 13, 2024Updated 2 years ago
- ☆16Dec 17, 2024Updated last year
- ☆35Jul 25, 2025Updated last year
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Classical molecular simulation code☆183Jul 13, 2024Updated 2 years ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆23Nov 13, 2021Updated 4 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆20Mar 27, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆56Oct 22, 2023Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆67Aug 11, 2026Updated 2 months ago
- A complete software environment for modeling and simulating materials, tailored for a MOF chemist☆55Updated this week
- BET Surface Identification - a program that fully implements the rouquerol criteria☆22Jun 21, 2023Updated 3 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆15Jul 15, 2020Updated 6 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆108Updated this week
- ☆19Feb 1, 2023Updated 3 years ago