GPU Monte Carlo Simulation Code with a taste of RASPA
☆79Jan 4, 2026Updated last month
Alternatives and similar repositories for gRASPA
Users that are interested in gRASPA are comparing it to the libraries listed below
Sorting:
- This software is a general purpose classical simulation package. Online documentation available at:☆91Feb 19, 2026Updated last week
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆18Sep 3, 2025Updated 5 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated 11 months ago
- A workflow to create computation-ready metal-organic framework database.☆32Oct 9, 2025Updated 4 months ago
- Python library for the construction of porous materials using topology and building blocks.☆84May 28, 2025Updated 9 months ago
- ☆41Jan 17, 2025Updated last year
- CoRE-MOF as a Python package☆22Nov 21, 2024Updated last year
- Charge equilibration method for crystal structures☆17Dec 16, 2022Updated 3 years ago
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆29Jul 28, 2025Updated 7 months ago
- A julia package for the manipulation of crystal net representations and topology☆52Feb 13, 2026Updated 2 weeks ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Jun 21, 2023Updated 2 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆69Dec 7, 2025Updated 2 months ago
- Create new MOFs by combining generative AI and simulation on HPC☆27Sep 30, 2025Updated 5 months ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Dec 13, 2024Updated last year
- Classical molecular simulation code☆161Jul 13, 2024Updated last year
- 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
- ☆25Mar 8, 2023Updated 2 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆58Dec 29, 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
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆47Oct 22, 2023Updated 2 years ago
- Split a MOF into its building blocks.☆25Dec 24, 2022Updated 3 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- ☆18Feb 1, 2023Updated 3 years ago
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 6 months ago
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 4 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆15Jul 6, 2023Updated 2 years ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆159Nov 15, 2025Updated 3 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
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Jun 28, 2024Updated last year
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆51Nov 4, 2025Updated 3 months ago
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆17Updated this week
- 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
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 4 years ago