iRASPA / RUPTURALinks
☆41Updated last year
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☆13Updated 2 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆12Updated last year
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆16Updated 2 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 10 months ago
- 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
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆29Updated 6 months ago
- zeo++ fork of the LSMO☆23Updated 3 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- ☆25Updated 2 years ago
- Charge equilibration method for crystal structures☆17Updated 3 years ago
- Porosity analysis tool☆18Updated 4 years ago
- ☆19Updated 8 years ago
- ☆51Updated this week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆46Updated 2 years ago
- ☆73Updated 2 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…☆20Updated last year
- Tool for finding atomic environments in crystal structures☆23Updated 8 months ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆89Updated last week
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- LAMMPS plugin for AiiDA☆27Updated 2 weeks ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Updated last year
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆12Updated 3 weeks ago