pauliacomi / awesome-adsorptionLinks
Awesome list of open source tools that can help simulate, treat understand or disseminate adsorption data.
☆27Updated 2 years ago
Alternatives and similar repositories for awesome-adsorption
Users that are interested in awesome-adsorption are comparing it to the libraries listed below
Sorting:
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- ☆56Updated 4 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 7 months ago
- A... M... L...☆50Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- ☆41Updated last week
- Heat capacity predictor for porous materials☆12Updated last year
- ☆108Updated 2 years ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 2 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Object-oriented microkinetic modeling package using ASE☆21Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆69Updated last month
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- ☆68Updated 4 years ago
- ☆38Updated 5 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 11 months ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆71Updated last year
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆10Updated this week
- A Qt graphical user interface for pyGAPS. WIP.☆21Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 8 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 years ago
- Zeolite Simulation Environment☆21Updated last year
- Tutorials on CP2K calculations☆53Updated 3 years ago
- Classical molecular simulation code☆140Updated last year
- Gromacs to Lammps simulation converter☆80Updated last year
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- an automatic reaction network generator for reactive molecular dynamics simulation☆90Updated this week