51 datasets found

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....

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...

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...

Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric...

We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive...

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....

Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric...

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with...

In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE)...

In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE)...

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...

With the growth of natural gas as an energy source, upgrading CO2-contaminated supplies has become increasingly important. Here we develop a single metric that captures how well...

Covalent organic frameworks (COFs) are a versatile class of nanoporous materials that can be used for a broad range of applications. They possess strong covalent bonds and low...

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...

In order to identify novel substrate materials, we developed a high-throughput bond breaking algorithm. This algorithm takes a three-dimensional crystal as input, systematically...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Porous polymer networks (PPNs) are a class of advanced porous materials that combine the advantages of cheap and stable polymers with the high surface areas and tunable...

Metal–organic frameworks (MOFs), a class of porous materials, are of particular interest in gas storage and separation applications due largely to their high internal surface...

Here we present 69,840 covalent organic frameworks (COFs) assembled in silico from a set of 666 distinct organic linkers into 2D-layered and 3D configurations. We investigate...

The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this work, we have built a database of ab initio calculated SS...