Automated Interactive Infrastructure and Database for Computational Science

If you use AiiDA please cite:
AiiDA 1.x
Main paper: S.P. Huber et al., Scientific Data 7, 300 (2020)
AiiDA engine: M. Uhrin et al., Comp. Mat. Sci. 187 (2021)

AiiDA 0.x
First paper, ADES model: G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016) (open access version)


Pre-prints of upcoming AiiDA & Materials Cloud papers now available

👤 🕔 March 30, 2020 Comments Off on Pre-prints of upcoming AiiDA & Materials Cloud papers now available

After five years of continued development since the first AiiDA paper it was time to sit down and recap how AiiDA has evolved. You can read a pre-print of the upcoming paper on AiiDA 1.0 at Huber, S.P. et al., arXiv:2003.12476 (2020)

We would like to take this opportunity to acknowledge and thank all those who have contributed to this milestone with code, bug fixes, improvements of the documentation, and useful discussions and suggestions:

Oscar D. Arbeláez-Echeverri, Michael Atambo, Valentin Bersier, Marco Borelli, Jocelyn Boullier, Jens Bröder, Ivano E. Castelli, Keija Cui, Vladimir Dikan, Marco Dorigo, Y.-W. Fang, Espen Flage-Larsen, Marco Gibertini, Daniel Hollas, Eric Hontz, Jianxing Huang, Christoph Koch, Ian Lee, Daniel Marchand, Antimo Marrazzo, Simon Pintarelli, Gianluca Prandini, Philipp Rüßmann, Philippe Schwaller, Ole Schütt, Christopher Sewell, Andreas Stamminger, Atsushi Togo, Daniele Tomerini, Nicola Varini, Jason Yu, Austin Zadoks Bonan Zhu, Mario Zic, as well as all coauthors of the manuscript.

We have also just uploaded a pre-print describing the Materials Cloud platform powered by AiiDA in case you’re interested: Talirz, L. et al., arXiv:2003.12510 (2020)

The AiiDA Team

P.S. If your scientific work has benefited from the use of AiiDA 1.0 or the Materials Cloud, please acknowledge this by citing the pre-prints (until the papers are out).