richardjgowers / poreblazerLinks
Poreblazer is a set of Fortran 90 tools for structural characterization of porous materials.
☆13Updated 7 years ago
Alternatives and similar repositories for poreblazer
Users that are interested in poreblazer 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…☆54Updated 2 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- ☆51Updated this week
- LAMMPS input from lammpstutorials.github.io☆58Updated 3 months ago
- Modification of RASPA2 code for GC-TMMC simulations☆12Updated last year
- ☆112Updated 3 years ago
- 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
- Classical molecular simulation code☆152Updated last year
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆16Updated 2 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆24Updated 6 months ago
- Constant potential method in LAMMPS☆53Updated 2 years ago
- ☆39Updated 2 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Heat capacity predictor for porous materials☆13Updated last year
- A grain boundary generation code☆79Updated 2 years ago
- ☆66Updated 4 years ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆71Updated 2 months ago
- Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.☆64Updated last week
- ☆40Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆70Updated last year
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆69Updated last year
- Python tools to handle CP2K output files☆46Updated this week
- ☆75Updated 9 months ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 4 years ago
- Tutorials on CP2K calculations☆60Updated 4 years ago
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆32Updated 6 years ago
- LAMMPS tutorials for both beginners and advanced users☆132Updated 3 months ago