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 2 years ago
Alternatives and similar repositories for PoreBlazer
Users that are interested in PoreBlazer are comparing it to the libraries listed below
Sorting:
- ☆67Updated 4 years ago
- ☆112Updated 3 years ago
- Examples demonstrating how to reproduce the results in the paper.☆70Updated last year
- Force field for ionic liquids☆71Updated last month
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆49Updated 7 months ago
- Gromacs to Lammps simulation converter☆89Updated 2 years ago
- ☆51Updated 2 weeks ago
- A... M... L...☆53Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆20Updated 8 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Tutorials on CP2K calculations☆62Updated 4 years ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆71Updated 3 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 6 months ago
- ☆30Updated 3 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆86Updated last week
- updated constant potential plugin for LAMMPS☆39Updated 3 years ago
- ☆75Updated 9 months ago
- Constant potential method in LAMMPS☆52Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Classical molecular simulation code☆154Updated last year
- ☆39Updated 3 months ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated last week
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆45Updated 2 years ago
- ☆73Updated 2 years ago
- CmuMD implementation for PLUMED2☆21Updated 2 years ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆24Updated 7 months ago
- cp2k postprocessing tools☆76Updated last month
- ASE interface for fully constant potential with VASP☆42Updated last year