Molecular big data
Using quantum mechanical calculations, a dataset of 62k organic molecules was generated
We generated a dataset of 61,489 molecules extracted from organic crystals in the Cambridge Structural Database. For each molecule, the geometry and several electronic properties calculated with density-functional theory are available. For two subsets, we also supply data from higher level methods, such as hybrid functionals and the GW Green's function method. The dataset is available at . The data is open access and can be freely used for applications, data science and machine learning.
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Scientific conclusions depend on who performs the analysis
More than 450 independent researchers from around the world conducted over 500 re-analyses of datasets from one hundred previously published studies in the social and behavioural sciences. All analysts received the same data and the same central research question, but they were free to carry out the analysis based on their own expert judgment.
Teaching and collaborating across Europe: Aalto researchers at TU Darmstadt
Hear from Aalto researchers about their experience at TU Darmstadt.
Iris Seitz awarded for exceptional early-career achievement
Dr. Iris Seitz, former PhD student of Professor Mauri Kostiainen, has been awarded the 2026 Robert Dirks Molecular Programming Prize for her work on programmable protein architectures with nucleic acid origami.