Tools for exploring the world of hypothetical porous materials!
If you have any questions (or answers) feel free to email me at a.r.kaija@gmail.com.
Directories:
HTSOHM, "high-throughput screening of hypothetical materials"
The scripts found here can be used to generate a seed population, distribute calculations done with RASPA-2.0-CF across a cluster using qsub, and mutate materials to your heart's content!
dev
This is where I stuffed a bunch of messy, out-dated versions of my scripts.
vis, "visualization"
This is a script I've been working on to render pseudo-materials in blender!