# Electronic properties of binary compounds with high fidelity and high throughput

arXiv: https://arxiv.org/abs/1808.05325 · HTML: https://mlsanity.com/paper/1808.05325/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- First posted on arXiv 16 Aug 2018.

## Built on by (most cited first, 1 of 1)

- [CateCom: a practical data-centric approach to categorization of computational models](https://mlsanity.com/paper/2109.13452/) (2021)

## Abstract (arXiv)

We present example applications of an approach to high-throughput first-principles calculations of the electronic properties of materials implemented within the Exabyte.io platform. We deploy computational techniques based on the Density Functional Theory with both Generalized Gradient Approximation (GGA) and Hybrid Screened Exchange (HSE) in order to extract the electronic band gaps and band structures for a set of 775 binary compounds. We find that for HSE, the average relative error fits within 22%, whereas for GGA it is 49%. We find the average calculation time on an up-to-date server centrally available from a public cloud provider to fit within 1.2 and 36 hours for GGA and HSE, respectively. The results and the associated data, including the materials and simulation workflows, are standardized and made available online in an accessible, repeatable and extensible setting.