SarkisovGitHub / PoreBlazerLinks
PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from the CSD MOF.
☆54Updated last year
Alternatives and similar repositories for PoreBlazer
Users that are interested in PoreBlazer are comparing it to the libraries listed below
Sorting:
- ☆46Updated this week
- ☆61Updated 4 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆69Updated last year
- A... M... L...☆50Updated 3 years ago
- ☆111Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Tutorials on CP2K calculations☆56Updated 3 years ago
- Force field for ionic liquids☆68Updated 4 months ago
- Gromacs to Lammps simulation converter☆86Updated last year
- This software is a general purpose classical simulation package. Online documentation available at:☆71Updated this week
- Examples demonstrating how to reproduce the results in the paper.☆58Updated 10 months ago
- ☆45Updated 5 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Heat capacity predictor for porous materials☆12Updated last year
- ☆69Updated 2 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆47Updated 3 months ago
- ☆30Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Constant potential method in LAMMPS☆52Updated 2 years ago
- A GROMACS implementation of the ClayFF force field☆37Updated 2 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated 2 months ago
- ☆65Updated 5 months ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆65Updated last week
- 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
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 9 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆12Updated last month