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Projectability disentanglement for accurate and automated electronic-structur...
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric... -
High-throughput screening of Weyl semimetals
Topological Weyl semimetals represent a novel class of non-trivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space.... -
Sampling the materials space for conventional superconducting compounds
We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive... -
Projectability disentanglement for accurate and automated electronic-structur...
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric... -
High-throughput screening of Weyl semimetals
Topological Weyl semimetals represent a novel class of non-trivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space.... -
The energy landscape of magnetic materials
Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or... -
High-throughput computation of Raman spectra from first principles
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its... -
High-throughput computation of Raman spectra from first principles
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its... -
Second-harmonic generation tensors from high-throughput density-functional pe...
Optical materials play a key role in enabling modern optoelectronic technologies in a wide variety of domains such as the medical or the energy sector. Among them, nonlinear... -
High-throughput dataset of impurity adsorption on common catalysts in biomass...
An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been... -
High-throughput dataset of impurity adsorption on common catalysts in biomass...
An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been... -
The Materials Cloud 2D database (MC2D)
Two-dimensional (2D) materials are among the most promising candidates for beyond silicon electronic and optoelectronic applications. Recently, their recognized importance,... -
Two-dimensional materials from high-throughput computational exfoliation of e...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
Two-dimensional materials from high-throughput computational exfoliation of e...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
Datasets for "Uncovering developmental time and tempo using deep learning"
This is the data repository for training and testing the Twin Network. The imaging data repositories are divided into several packages based on independent experiments. The data... -
Datasets for "EmbryoNet: Using deep learning to link embryonic phenotypes to ...
This is the data repository of the training and test data sets for EmbryoNet. The data is structured in multiple packages. EmbryoNet_Models (DOI 10.48606/31) contains the... -
Genomic and Phenomic Screens for Flower Related RING Type Ubiquitin E3 Ligase...
Flowering time control integrates endogenous as well as environmental signals to promote flower development. The pathways and molecular networks involved are complex and... -
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experi...
We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of experimentally...
