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Proof

1st pymatgen release of the year v2024.1.26 now on PyPI! Big thanks to Alex for a significant (backwards compatible!) refactor of the VASP input sets (to enable merging atomate2 input sets into pmg). Also in this release: over a dozen bug fixes, ... github.com/materialsproje…

It's been a rewarding collaborative effort, and I'm grateful to have contributed. This journey has been a valuable learning experience. I'm eager to see how it develops further. If you have any suggestions or further feature requests, feel free to reach out to us!

Dr. Lucia Casali @casali_lucia (Federal Institute for Materials Research and Testing) BAM_DE explains how to break the wall of pharmaceutical manufacturing by using innovative mechanochemical processes to synthesize green active pharmaceutical ingredients. @FallingWallsLab

Want to use ACE but don’t have sufficient experience with the hyperparameters? XPOT might be a good starting point! Check our latest preprint on hyperparameter optimisation using XPOT. Other interesting works will follow 🙌🏻

We're looking for a talented postdoc to join our eScience group! If you have strong skills in machine learning and excellent programming abilities, we want to hear from you. We are a diverse team and offer many challenging projects! bam.de/umantis/EN/197…

PLEASE RETWEET: Come and spend 3.5 years in our group using DFT and AI/ML to find and characterise new wide band gap oxides for optoelectronics, in our shiny office in our fancy new building! UoBChemistry UoB Advanced Research Computing (BEAR) tinyurl.com/3ntx7prh Photo credit to Peter Slater!

Thank you to all the amazing participants in this work! It's truly an honor to build all of this with you. 📰arxiv.org/abs/2411.15221

🚨 Introducing graph-pes: a unified framework for building, training and using graph-based machine-learned models of potential energy surfaces! 🚨 #compchem #ML