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 β 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 β π 36 π 10 π¬ 1 π 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 β π 10 π 0 π¬ 1 π 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 Ε Γcho and Daniel Svozil from the University of Chemistry and Technology in Prague.
Registration details will follow early next year.
22.10.2024 07:31 β π 50 π 22 π¬ 0 π 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 β π 15 π 0 π¬ 2 π 0
Pissing off billionaires one small action at a time. Get involved β¬οΈ
https://bio.link/everyonehateselon
Bringing synchrotron technology to the cloud. We're working to democratize access to high-throughput X-ray measurements and advanced analytics, making materials analysis faster, more affordable, and accessible to all.
Author, journalist, and Guardian Blind Date superfan. A body like Arnold with a Denzel face. (he/him)
theguyliner.com
theguyliner.substack.com
music β geekery β media and comms β more random musings than you can handle β DC vibe checks & street photography β somehow has a PhD β opinions all mine β once called "the bus passenger" by People Magazine
I came here to do two things: pray and quote Natalie Imbruglia, and Iβm all out of faith.
ATLβ’ she/her β’ π€π β’ I eat popsicles for breakfast β’ π΅πΈ
The Cure : founder & writer & singer & guitarist & : shake me up
Band from Athens, GA, 1980-2011, made music, lasts forever.
Podcaster from The Allusionist, Answer Me This and Veronica Mars Investigations. Pronouns she/they (TBH I think 'they' should be the default and we opt in to gendered pronouns/gender). linktr.ee/helenzaltzman
RobDotHutton from the broken site. Parliamentary sketches and film columnist for The Critic, co-host of classic cinema love-in War Movie Theatre. New spy book "The Illusionist" is out now.
It may look to the untrained eye, I'm sitting on my arse all day.
https://www.patreon.com/c/NeedleMythology
Cannabis compliance maven, mom, cat lady (and skunk lady), knitter, Jew. BLM. Trans Lives Matter
Full Stack Web Developer. Main languages are Crystal, Ruby, and JavaScript.
Known to tell jokes to make anyone groan.
He/him
British, But In Las Vegas and NYC
ezitron.76 Sig
Newsletter - wheresyoured.at
https://linktr.ee/betteroffline - podcast w/ iheartradio
Chosen by god, perfected by science
CEO at EZPR.com - Award-Winning Tech PR
Professor of Computational Cognitive Science | @AI_Radboud | @Iris@scholar.social on 𦣠| http://cognitionandintractability.com | she/they π³οΈβπ
I do Smersh Pod https://bsky.app/profile/smershpod.com
I co-do A Wheezing Groaning Sound.
Author of Thunderbook, Explodobook and Superbook.
https://linktr.ee/itsjohnrain
www.patreon.com/SmershPod
shows.acast.com/smershpod
The brain worm infestation caused by living next to Telegraph opinions every day
The 76th most followed account on bluesky. I will NOT be updating this ranking when itβs no longer true
Prof of EBM @UniOxford, author, Bad Science person, more... I run http://bennett.ox.ac.uk making tools+papers from data http://OpenSAFELY.org http://OpenPrescribing.net
Once-upon-a-time theoretical chemist. Likes maths, stats, cheminformatics, helping. Dislikes arrogance, pomposity, intolerance, imperialist war criminals.