Dear MP team,
Recently, I found a material that looked a bit strange in terms of repetitions of atoms across the unit cell boundary. The material id is mp-1227336.
Thanks for your efforts with MP! Looking forward to the official release of the crystal toolkit!
Dear MP team,
Can you elaborate on what doesn’t look right and what it should look like?
To me, it looked like the repetition is cut off at some of the corners (and hence the overall shape doesn’t reflect the shape of the unit cell). Or is it supposed to look like that?
Yup. That’s what I thought you were referring to as well. Just wanted to make sure. Visualization is a very subjective thing.
Very true Just thought I’d share my observation because that’s the only material where I noticed that cutoff. Thanks for working on the crystal toolkit - this will be super useful to the community!
Thanks @peterschindler, what you’re seeing here may be a consequence of atoms being almost but not quite at their periodic boundary conditions. I’ll investigate further and report back. This could be a bug, or it could be an edge case (there are certain thresholds which are required when showing periodic repeats, and there will always be edge cases where atoms are just over this threshold leading to visually surprising results).
We’ve considered displaying crystal structures in their conventional settings by default rather than (at present) showing the direct outputs from our calculations. If we did this, it might also fix edge cases such as this.
Thanks very much for reporting this, feedback always welcome!
Edited to add: I just remembered that we’re updating the present visualizations with our new database release, and this will incorporate bug fixes and other improvements since the last time the visualizations were generated, so this might also be fixed with that.