This software is a general purpose classical simulation package. Online documentation available at:
☆98May 17, 2026Updated this week
Alternatives and similar repositories for RASPA3
Users that are interested in RASPA3 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GPU Monte Carlo Simulation Code with a taste of RASPA☆88May 13, 2026Updated last week
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆17Feb 6, 2025Updated last year
- A workflow to create computation-ready metal-organic framework database.☆36Oct 9, 2025Updated 7 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆31Jul 28, 2025Updated 9 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated last year
- 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 graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆14Aug 26, 2025Updated 8 months ago
- Classical molecular simulation code☆170Jul 13, 2024Updated last year
- Basic sanity checks for MOFs.☆35Apr 13, 2026Updated last month
- CoRE-MOF as a Python package☆23Nov 21, 2024Updated last year
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Apr 28, 2026Updated 3 weeks ago
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆24Apr 9, 2026Updated last month
- ☆25Mar 8, 2023Updated 3 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
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years 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
- ☆42Jan 17, 2025Updated last year
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 8 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆62Dec 29, 2023Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆83May 28, 2025Updated 11 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆64May 6, 2026Updated 2 weeks 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
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆22Nov 13, 2021Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆29May 8, 2025Updated last year
- Universal Transfer Learning in Porous Materials, including MOFs.☆121Jun 20, 2024Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 7 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- ☆18Feb 1, 2023Updated 3 years ago
- A julia package for the manipulation of crystal net representations and topology☆56May 1, 2026Updated 3 weeks ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆166May 24, 2023Updated 2 years ago
- iRASPA for linux and windows☆37Aug 27, 2024Updated last year
- 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.
- ☆32Jul 25, 2025Updated 9 months ago
- ☆72Apr 7, 2021Updated 5 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆20Mar 8, 2026Updated 2 months ago
- A framework for processing adsorption data and isotherm fitting☆90Mar 19, 2026Updated 2 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆161Nov 15, 2025Updated 6 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Jun 21, 2023Updated 2 years ago