Jordan Dorrell
stochasticchemist.bsky.social
Jordan Dorrell
@stochasticchemist.bsky.social
Postdoc in the Day Group at the University of Southampton. Interested in methods for crystal structure prediction!
New addition for the Day group office?
October 5, 2025 at 7:57 PM
Choose comp-chem and you won't even have to go into the office!
September 29, 2025 at 6:04 PM
Strange way to ask what sector of science people work in.
September 19, 2025 at 4:39 PM
Article doesn't mention anything about the UK being bad for research. Merck just complains that the UK doesn't pay enough for drugs and that Trump is pressuring them to invest in US facilities instead.
September 10, 2025 at 6:34 PM
I don't think it will replace anything. Just how LDA, GGAs, and meta-GGAs can coexist, FFs, MLIPs, and DFT will coexist. MLIPs will just take over some of the tasks where FFs aren't accurate enough and DFT isn't fast enough.
September 10, 2025 at 6:22 PM
The modern mix of GPUs and CPUs definitely complicates things. In CSP, people used to benchmark by number of force evaluations but that's not applicable to gen-ML. I wonder if there's any merit in comparing GPU and CPU methods by energy used? It's hardware specific, of course.
June 28, 2025 at 9:10 AM
for the 8th test, it would be really nice to see compute time taken into account. Perhaps a finite amount of compute could be allocated for each group? This would help to separate the efficiency of the method from the amount of resources thrown at the problem.
There's maybe better solutions though.
June 27, 2025 at 3:17 PM
If your method can't find the experimental crystal(s), then what's the point? And if it's slower than other methods, why wouldn't I use the faster method?
I think the 7th @ccdc.cam.ac.uk blind test made a really positive change in splitting up structure generation and structure ranking, but
June 27, 2025 at 3:17 PM
Can you do anything to cut the sourness or is this a final product?
June 24, 2025 at 6:34 PM
Someone was just telling me yesterday that I should think about cloud computing! I'd be interested to listen.
June 17, 2025 at 6:21 PM
Great additions! Are there any plans to add G/Z''? I'd find it immensely helpful to be able to search the CSD by number of molecules in the asymmetric unit, rather than just number of formula units in the asymmetric unit.
June 10, 2025 at 5:03 PM