PEESEgroup / PSALinks
PSA simulation code
☆16Updated 2 years ago
Alternatives and similar repositories for PSA
Users that are interested in PSA are comparing it to the libraries listed below
Sorting:
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 5 years ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆11Updated last week
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 7 months ago
- ☆36Updated 6 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆14Updated 2 years ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated last week
- A general linear model for microkinetic catalytic systems.☆10Updated 2 years ago
- A framework for processing adsorption data and isotherm fitting☆74Updated 5 months ago
- Heat capacity predictor for porous materials☆12Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 8 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆15Updated 4 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- Ideal Adsorbed Solution Theory☆56Updated 4 years ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- ☆34Updated 9 months ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 3 weeks ago
- Generate random alloys and compute various properties☆57Updated 8 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated 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 …☆17Updated last year
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆17Updated 11 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆20Updated last month
- LAMMPS tutorials for both beginners and advanced users: the article☆25Updated 2 weeks ago
- zeo++ fork of the LSMO☆15Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- ☆42Updated 2 weeks ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- Course repository for 06-623☆13Updated 5 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago