Not writing more but what a day.
13.10.2025 12:09 β π 0 π 0 π¬ 0 π 0@molecularxtal.bsky.social
Computational Chemist. π¦π Scientist at BAM + Professor FSU Jena. Only private opinions here. Last name: German pronunciation. π³οΈβπ she/they (sie). @JaGeo on github
Not writing more but what a day.
13.10.2025 12:09 β π 0 π 0 π¬ 0 π 0ππ«
13.10.2025 12:07 β π 1 π 0 π¬ 1 π 0You love to see it #chemsky #crystallography #dna
11.10.2025 16:48 β π 8 π 2 π¬ 0 π 0No, unfortunately not. Sorry!
10.10.2025 07:19 β π 0 π 0 π¬ 1 π 0Oh, very good question! I will check with my colleagues!
10.10.2025 04:36 β π 0 π 0 π¬ 1 π 0(it's solid work.)
09.10.2025 20:04 β π 1 π 0 π¬ 0 π 0Close to submission of another paper. π€
09.10.2025 19:45 β π 16 π 0 π¬ 2 π 0As I am at a federal institute, this is part of the institution by design. It's not always easy to orchestrate.
We also have some research data management funding in Germany that supports joint work on infrastructure. I really think this is a great effort.
I would love it to be more frequent.
I also burned through 4 non-science books within 2 weeks but I now have to prepare a few talks again. π«
07.10.2025 20:29 β π 2 π 0 π¬ 0 π 0I'd rather be involved in a project where I'm one of many than constantly reinventing the wheel.
07.10.2025 18:09 β π 4 π 0 π¬ 1 π 0π«
07.10.2025 15:53 β π 0 π 0 π¬ 0 π 0(I had my ERC starting grant intwrview shortly after)
07.10.2025 13:35 β π 1 π 0 π¬ 0 π 0(Not the water itself but the metal surface of the boiler while it was still heating. Thus, it was insanely hot. The burn also looked very interesting. )
07.10.2025 13:34 β π 1 π 0 π¬ 2 π 0I think the last time I was this tired, I burned my arm with a water boiler by accident. It was not nice.
07.10.2025 13:21 β π 1 π 0 π¬ 1 π 0Completly sleep-deprived. π«©
07.10.2025 08:03 β π 3 π 0 π¬ 1 π 0And thanks! π
06.10.2025 21:01 β π 1 π 0 π¬ 0 π 0Honestly, depending on the size of the todo list, those items can be indeed a challenging. π¬ Especially, the lunch bit.
06.10.2025 20:59 β π 1 π 0 π¬ 2 π 0Ooooof, my brain. π
Not sure if I have done anything useful today, but i certainly was able to remove some tasks from my todo list. π«©
We have updated our preprint on ChemRxiv discussing GW-BSE calculations on CdS zincblende 'quantum dots'
#chemsky #compchem
doi.org/10.26434/che...
Error-handling or human-in-the-loop-style workflows would therefore be really important. I do understand that this is more complicated.
While one can restart jobflow-remote jobs with different parameters, I am also not sure this is ideal for reproducibility.
Photo of small wooden sign saying "I have a crystal for that"
Not sure this was intended as a materials discovery sign... but it is now #chemsky #compchemsky
04.10.2025 16:52 β π 27 π 4 π¬ 1 π 0For anyone near the Research Triangle (North Carolina): The groups of Yosuke Kanai and ours will be organizing a Theory Training Workshop - primarily intended for incoming graduate students or postdoc but open to anyone (subject to capacity):
hybrid3.duke.edu/workshops/20...
#chemsky #compchemsky
Thanks to everyone that submitted an abstract ππ».
β οΈDon't forget to complete your payment before October 10th:
β‘οΈ jtms2025.sciencesconf.org
@reseauscf.bsky.social
@sfp-physique.bsky.social
@cecamevents.bsky.social
@icmcb.bsky.social
@icgmmontpellier.bsky.social
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Income conference logo
That's a first for me: Conference Logo in 3D and with light π€©.
I love it.
Thanks for sharing! (Very nice talk!)
01.10.2025 19:08 β π 1 π 0 π¬ 0 π 0Due to popular demand, I am sharing my slide deck on #environmental costs of #ML in #compchem & #materials_science www.grynova-ccc.org/other.html - incl. work by @skepteis.bsky.social @pschwllr.bsky.social and others.
Please send any other relevant resources my way, Iβll be maintaining this deck.
Defect calculations have many pitfalls and key considerations for achieving good accuracy π―
In this perspective, we discuss these issues, how to avoid and how we can make defect simulations more reproducible β particularly important with more ML developments! π
chemrxiv.org/engage/chemr...
Ah, I see! Thanks!
As you can imagine I was mainly asking from the perspective of someone interested in developing workflow tools. I wanted to see if there are any blockers for applying them for this specific purpose.
As far as I understand, your own developments facilitafe submissions to HPCs rather and do not reuse other workflow tools. (Please correct me if I am wrong. As I do not work much on defects, I have never used your codes directly)
29.09.2025 20:23 β π 2 π 0 π¬ 1 π 0Hi, nice work as usual!
How do you see the role of workflow tools (e.g., workflow languages and definitions) in this field? Wouldn't they in principle bebvery suitable to solve some reproducibility challenges? I am asking out of curiosity.