AIF-development-team / adsorptioninformationformatLinks
A universal file format for gas adsorption experiments
☆21Updated last week
Alternatives and similar repositories for adsorptioninformationformat
Users that are interested in adsorptioninformationformat are comparing it to the libraries listed below
Sorting:
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated 2 years ago
- ☆39Updated 9 months ago
- LAMMPS plugin for AiiDA☆25Updated last week
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆22Updated 5 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- zeo++ fork of the LSMO☆20Updated 2 years ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 3 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆69Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 3 years ago
- A fully featured ASE calculator for xTB☆21Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 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…☆11Updated 2 weeks ago
- ☆24Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆41Updated 2 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated 3 weeks ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 11 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- BET Surface Identification - a program that fully implements the rouquerol criteria☆14Updated 2 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 11 months ago
- Jupyter Book source files for 2022 MSD summer research internship.☆13Updated 2 years ago
- ☆48Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Zeolite Simulation Environment☆22Updated 2 weeks 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
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆27Updated 5 months ago