Publications

This page lists key publications related to the databases made available via Anyterial.

The ADAQ database

These publications have contributed to the database and/or key metodology.

• ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors,
  J. Davidsson, V. Ivády, R. Armiento, and I. A. Abrikosov, Computer Physics Communications, 108091 (2021).

• Theoretical polarization of zero phonon lines in point defects,
  J. Davidsson, J. of Phys.: Condensed Matter 32, 385502 (2020).

For more information on how to cite the ADAQ database, refer to its publication page.

The Hard-coating Alloys DataBase (HADB)

• [HADB: A materials-property database for hard-coating alloys]
  H. Levämäki, F. Bock, D. G. Sangiovanni, L. J. S. Johnson, F. Tasnádi, R. Armiento, I. A. Abrikosov, Thin Solid Films 766, 139627 (2023).

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Main publication

• Database-driven High-Throughput Calculations and Machine Learning Models for Materials Design
  R. Armiento in: Schütt K., Chmiela S., von Lilienfeld O., Tkatchenko A., Tsuda K., Müller KR. (eds)
  Machine Learning Meets Quantum Physics, Lecture Notes in Physics, vol 968. Springer, Cham. (2020).

Prior high-throughput computational publications from which the software originated

• Machine Learning Energies of 2 M Elpasolite (ABC2D6) Crystals
  FA Faber, A Lindmaa, OA Von Lilienfeld, R Armiento, Physical review letters 117, 135502 (2016).

• Crystal structure representations for machine learning models of formation energies
  F Faber, A Lindmaa, OA von Lilienfeld, R Armiento, International Journal of Quantum Chemistry 115, 1094 (2015).

ADAQ software platform

Automatic Defect Analysis and Qualification (ADAQ) is a software platform for automatic workflows for high-throughput calculations of point defects in semiconductors.

Main publication

• ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors,
  J. Davidsson, V. Ivády, R. Armiento, and I. A. Abrikosov, Computer Physics Communications, 108091 (2021).

Tools

• ADAQ-SYM: Automated Symmetry Analysis of Defect Orbitals,
  W. Stenlund., J. Davidsson, V. Ivády, R. Armiento, and I. A. Abrikosov, arXiv:2307.04381 [cond-mat.mtrl-sci] (2023).