bartoszmazurwro / RASPA2_GC-TMMCLinks
Modification of RASPA2 code for GC-TMMC simulations
☆12Updated last year
Alternatives and similar repositories for RASPA2_GC-TMMC
Users that are interested in RASPA2_GC-TMMC are comparing it to the libraries listed below
Sorting:
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆16Updated 2 months ago
- Heat capacity predictor for porous materials☆13Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- zeo++ fork of the LSMO☆22Updated 3 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 5 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 9 months ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 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 …☆17Updated last year
- ☆40Updated 11 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated 2 years ago
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- ☆50Updated 2 weeks ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆28Updated 8 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆15Updated 11 months ago
- ☆66Updated 4 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Updated 2 years ago
- ☆73Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆84Updated this week
- Zeolite Simulation Environment☆23Updated 3 months ago
- Charge equilibration method for crystal structures☆16Updated 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 …☆12Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆60Updated 3 months ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated 4 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- ☆45Updated 5 years ago