iRASPA / RUPTURALinks
☆39Updated 7 months ago
Alternatives and similar repositories for RUPTURA
Users that are interested in RUPTURA are comparing it to the libraries listed below
Sorting:
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated last month
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆11Updated last week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- ☆18Updated 8 years ago
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆15Updated 5 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- Porosity analysis tool☆18Updated 3 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- ☆23Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆68Updated this week
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 8 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆14Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆20Updated 4 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- Tool for finding atomic environments in crystal structures☆22Updated 3 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 9 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated 3 weeks ago