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Dral's Group AI-enhanced computational chemistry | LOOKING FOR POSTDOCS WITH DIFFERENT EXPERTISE (QM AND ML METHOD DEVELOPMENT, SOLID-STATE MEHOD DEVELOPMENT, APPLICATIONS AND MORE)

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Tag: Sci. Data

Electronic Structure Calculations, Machine Learning in Chemistry, News

VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces

Lina Zhang Mar 14, 2022 Tagged with database, dataset, PES, publications, Sci. Data

We report global potential energy surfaces (PESs) database VIB5 of 5 molecules of astrophysical interest which …

VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces Read more →

Machine Learning in Chemistry, News

Data Set with 134 Kilo Molecules

Pavlo Dral Nov 17, 2014 Tagged with B3LYP, database, DFT, G4, G4MP2, Sci. Data

If you need really huge data set to test your methods, then our data set with …

Data Set with 134 Kilo Molecules Read more →

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