🔮 New crystal structure generation approach!
@ppdebreuck and @gmrigna have come up with simple yet elegant method that tokenizes crystal structures using a compact Wyckoff representation.
The model shows promise in not only discovering novel crystals, but also novel prototypes like the never-before-seen cubic A2B6C7.
Try it yourself: https://t.co/Rs4ItLCQMy. Hopeful to have it on Ouro soon.
We are already on Day 3 of the Flagship school "Automated ab initio workflows with Jobflow and Atomate2" in CECAM-HQ - @EPFL_en@gmrigna has started today's program with a lecture on "Other DFT codes in Atomate2"
➡️ https://t.co/MHFvKWQjcV
Our paper on the latest OPTIMADE developments is now in print in @digital_rsc (https://t.co/2q6oISXzGG), accompanying the latest version of the specification (changelog: https://t.co/zpyP8h8sFc) [1/2]
The workshop "Open Databases Integration for Materials Design" returns to CECAM-HQ (& online) this week!
The @optimade_ consortium was first established to create a comprehensive #API capable of accessing all #materials#databases, to address the issue of scattered databases.
Check our new paper: using high-throughput computational screening to identify a new promising spin quantum defect in WS2 (Co on sulfur) that was realized experimentally by STM manipulation @NatureComms https://t.co/icATYy9Gvo
New insight into the defects in a very established material: Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles https://t.co/WITwwkVXUs @AIP_Publishing
Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber https://t.co/9NOXXmsqbv A real example of theory-led materials design: high-throughput computing to identify a new PV material that is made and show long carrier lifetime. @Joule_CP
Check out our latest work relying on Machine Learning to accelerate the discovery of electrides #materialsscience#mlchem#compchem https://t.co/1HraO2unMH
Phonon databases can be used to discover "hidden" non-centrosymmetric materials. Joint theory-experiment work with @gmrigna and our colleagues from Penn State: Venkat Gopalan and Zhiqiang Mao #OSA_OMEx https://t.co/9ELjx1LG2I
Very exciting results on a new solar absorber candidate found through high-throughput screening: BaCd2P2. Amazing team work combining theory and experiment (with some promising experimental lifetimes!) https://t.co/sHhwBQREfn