A good dataset for Machine Learning models to test the prediction accuracy of total energy of crystal clusters of Platinum. The dataset has an element range of 1 and a total sample size of 1000.
read moreA good dataset for Machine Learning models to test the prediction accuracy of band gap of bulk crystals. The dataset has an element range of 60 and a total sample size of 36837.
read moreA good dataset for Machine Learning models to test the prediction accuracy of formation energy of bulk crystals. The dataset has an element range of 87 and a total sample size of 36839.
read moreA good dataset for Machine Learning models to test the prediction accuracy of band gap of Metal–organic frameworks (MOF) materials data. The dataset has an element range of 78 and a total sample size of 18321.
read moreA good dataset for Machine Learning models to test the prediction accuracy of work function energy of 2D materials. The dataset has an element range of 60 and a total sample size of 3814.
read moreA new efficient photoelectrochemical cell (PEC) is one of the possible solutions to the energy and climate problems of our time. Such a device requires development of new semiconducting materials with tailored properties with respect to stability and light absorption. Here we perform computational screening of around 19 000 oxides, …
read moreDirect production of hydrogen from water and sunlight requires stable and abundantly available semiconductors with well positioned band edges relative to the water red-ox potentials. We have used density functional theory (DFT) calculations to investigate 300 oxides and oxynitrides in the Ruddlesden–Popper phase of the layered perovskite structure. Based on …
read moreMaterials discovery via machine learning has become an increasingly popular method due to its ability to rapidly predict materials properties in a time-efficient and low-cost manner. However, one limitation in this field is the lack of benchmark datasets, particularly those that encompass the size, tasks, material systems, and data modalities …
read moreDielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a …
read moreBandgaps for organic polymers in OMDB database
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