Rhys Goodall

I've been thinking about this a little bit more and I think the most effective way to quickly add structure-based graphnets to matminer will be to wrap https://github.com/Open-Catalyst-Project/ocp/tree/master/ocpmodels/models - this...

You can handle periodic systems by taking a supercell, applying qhull to the super cell and then folding the images back into the unit cell. This is the approach used...

would an `inc_magmoms` arg to `SpacegroupAnalyzer` be an acceptable addition `True` by default but can be turned off if all you care about is the structural spacegroup?

https://zenodo.org/record/5530535 I was recently able to get the permissions to upload this publicly for some of our work. Potentially of interest - the data is 3 highly sampled phase diagrams...

Zenodo is a different permanent archive service that will always exist as long as CERN exists so you can use the zenodo links safely. However I got permission to share...

Speaking of bandgaps, I also have another data set that I think would be good that I have been calling WBM. The relaxed structures are available already (https://archive.materialscloud.org/record/2021.68) but there...

I've been toying around with a reimplementation of `BOWSR` as I want to compare against my `Wren` model. I am using different black-box optimisation algorithm and using aflow to do...

link to #170

Am mostly a `pytorch` user but if the function is already implemented I will have a look at whether it's easy to make the change here after I submit my...

@chc273 did you implement this in order to run the phonon calcs with m3gnet?