Richard Cooper

An automated framework for exploring and learning potential-energy surfaces Machine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing machine-learned interato...

Meet autoplex – our approach to automated ML potential fitting, built jointly with @molecularxtal.bsky.social & team in Berlin! In this preprint, we focus on exploring structures and training potential models "from scratch" with the help of automated workflows: arxiv.org/abs/2412.16736

07.01.2025 18:44 — 👍 35    🔁 10    💬 1    📌 3

Wooden advent calendar: fictional terrorist Hans Gruber off of Die Hard falls from the Nakatomi Tower, his left hand indicating today's date.

I'm very pleased with this calorie-free, reusable advent calendar. #diehard

01.12.2024 09:03 — 👍 7    🔁 0    💬 1    📌 0

Save the date: I'm happy to announce that the 2025 RDKit UGM will take place in Prague, Czechia from 10-12 September.
The organizers are Martin Šícho and Daniel Svozil from the University of Chemistry and Technology in Prague.

Registration details will follow early next year.

22.10.2024 07:31 — 👍 47    🔁 22    💬 0    📌 3

A good dog on a path scattered with fallen autumn leaves

A good dog in the woods

Made it to Bluesky. Meet the dog.

16.11.2024 19:40 — 👍 12    🔁 0    💬 1    📌 0