iiinova — where your digital self keeps evolving

Derk Kooi @derkkooi.bsky.social · 22/04/2026

We are eSKALAting our development of exchange-correlation functionals!

Derk Kooi @derkkooi.bsky.social · 27/01/2026

Skala community edition update: GPU4PySCF support is in ✅ That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF). Install docs are in the repo README: github.com/microsoft/sk... #DFT #PySCF #GPU #GPU4PySCF #CompChem

github.com

GitHub - microsoft/skala: Skala exchange-correlation functional

Skala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub.

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Derk Kooi @derkkooi.bsky.social · 25/08/2025

This week I will be in Lausanne for Psi-K. Any bluesky tweeps around? 😄

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Derk Kooi @derkkooi.bsky.social · 08/07/2025

Come join our wonderful team!

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Reposted by Derk Kooi

Jan Hermann @hrmnn.net · 08/07/2025

Interested in our mission to make DFT more accurate and push what’s possible in quantum chemistry? Do you want to directly contribute? We're hiring a senior software engineer and a senior researcher: jobs.careers.microsoft.com/global/en/jo... jobs.careers.microsoft.com/global/en/jo...

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Reposted by Derk Kooi

Jan Hermann @hrmnn.net · 18/06/2025

🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT ⚛️🔥🧪🧬

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Derk Kooi @derkkooi.bsky.social · 05/01/2025

Look Around You is still one of my favourite comedy bits. Watch the pilot on Calcium and see if we share the same humor: youtu.be/FBaVwwuErmU

youtu.be

Look Around You: Season 1 Pilot - Calcium

YouTube video by DocShadow660

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Derk Kooi @derkkooi.bsky.social · 15/12/2024

Just received word that Boltzmann is still trapped in the coffee corner.

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Derk Kooi @derkkooi.bsky.social · 02/12/2024

Alles Gute zum Geburtstag! At least if my German is not horribly off.

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Derk Kooi @derkkooi.bsky.social · 02/12/2024

I'm curious to know if anybody has done a comparison of the performance of torch.autograd and torch.func regarding speed, memory usage and so on. I like torch.func a lot, but it won't be so easy to convince others without showing (at least) equivalence.

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Derk Kooi @derkkooi.bsky.social · 23/11/2024

Beautiful, this asks for a "don't talk to me or my son ever again" meme.

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Derk Kooi @derkkooi.bsky.social · 21/11/2024

I should buy that book. 🤔

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Derk Kooi @derkkooi.bsky.social · 18/11/2024

Yes, this I absolutely agree with. The data isn't there to learn this. In a way this experiment is weird in that one usually tries to generalize from less to more atoms and not the other way round.

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Derk Kooi @derkkooi.bsky.social · 18/11/2024

It has a more complicated PES in the equilibrium region, but I wouldn't call that less smooth, I think. A simple MLP of the internuclear distance would easily fit it in any case. The question is if that's the case for the MLIP models as well, though.

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Derk Kooi @derkkooi.bsky.social · 18/11/2024

Cr2 is hard from the quantum chemistry perspective, but is it the same from a force field perspective? Sure there is this weird decay, but a function of R is a function of R.

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Derk Kooi @derkkooi.bsky.social · 17/11/2024

I guess the issue here is that if you train on MD data, which I think is usually the case (?), one simply doesn't see these distances. Perhaps systematically exploring also high energy regions in the PES could alleviate this?

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Derk Kooi @derkkooi.bsky.social · 17/11/2024

"Overgangsfase"? Dit was in the good old days sowieso veel normaler, met één app posten op alle sociale media.

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Derk Kooi @derkkooi.bsky.social · 16/11/2024

Too dark? I don't know what the level of darkness tolerated on bluesky is yet.

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Derk Kooi @derkkooi.bsky.social · 16/11/2024

It's also similar to children in the sense that it's hard to erase if you made a mistake.

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Derk Kooi @derkkooi.bsky.social · 16/11/2024

Right, but NVIDIA essentially provides only a C++ API, so it still matters how well that was tied into the other language, no?

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Derk Kooi @derkkooi.bsky.social · 16/11/2024

From what I saw it's not great for GPU programming, am I correct in that?

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Derk Kooi @derkkooi.bsky.social · 16/11/2024

Okay, that's fine, but only if it's in a 6-31G* basis and not an orbital more.

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Derk Kooi @derkkooi.bsky.social · 16/11/2024

I've tried to get this point across multiple times, but usually failed at the "but CCSD(T) has an underlying wave function" argument. If only I could have those arguments again!

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Derk Kooi @derkkooi.bsky.social · 16/11/2024

In this post-truth era we simply decide it to be correct. Repeat after me: CCSD(T) is the gold standard of quantum chemistry, CCSD(T) is the gold standard of quantum chemistry, CCSD(T) is the gold standard of quantum chemistry.

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