Publications de Martin Uhrin | EPFL Graph Search

Machine learning Hubbard parameters with equivariant neural networks

Nicola Marzari, Iurii Timrov, Martin Uhrin, Luca Binci, Austin Jacob Zadoks

Density-functional theory with extended Hubbard functionals (DFT + U + V) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to ...

NATURE PORTFOLIO2025

Data Management Plans: the Importance of Data Management in the BIG-MAP Project[**]

Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Ivano Eligio Castelli

Open access to research data is increasingly important for accelerating research. Grant authorities therefore request detailed plans for how data is managed in the projects they finance. We have recently developed such a plan for the EU H2020 BIG-MAP proje ...

WILEY-V C H VERLAG GMBH2021

Common workflows for computing material properties using different quantum engines

Berend Smit, Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Marnik Bercx, Austin Jacob Zadoks, Kristjan Eimre, Samuel Poncé, Aliaksandr Yakutovich, Sebastiaan Philippe Huber

The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon ...

2021

OPTIMADE, an API for exchanging materials data

Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Boris Kozinsky, Christoph Leopold Talirz, Snehal Pramod Kumbhar, Andrius Merkys, Casper Welzel Andersen, Gian-Marco Rignanese, Matthias Scheffler

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v ...

NATURE PORTFOLIO2021

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Nicola Marzari, Giovanni Pizzi, Nicolas Frank Mounet, Martin Uhrin, Andrea Cepellotti, Boris Kozinsky, Fernando Gargiulo, Christoph Leopold Talirz, Leonid Kahle, Aliaksandr Yakutovich

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...

2020

Materials Cloud, a platform for open computational science

Berend Smit, Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Fernando Gargiulo, Aliaksandr Yakutovich, Christoph Leopold Talirz, Sebastiaan Philippe Huber, Snehal Pramod Kumbhar, Casper Welzel Andersen

Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their ...

2020

Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Sebastiaan Philippe Huber

Over the last two decades, the field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pillars of the scientific discovery process. This has necessitated the developmen ...

2020

A High-Throughput Computational Study Driven by the AiiDA Materials Informatics Framework and the PAULING FILE as Reference Database

Nicola Marzari, Giovanni Pizzi, Nicolas Frank Mounet, Martin Uhrin

Confronted with the explosion of computing power and the vast quantities of materials data thus produced, Gray proposed in 2009 the “Fourth Paradigm of Science: Data-Intensive Discovery through Data Exploration (eScience)" [Gray, J. (2009). The Fourth Para ...

Wiley-VCH2019

Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material

Martin Uhrin, Georg Schusteritsch

We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed single layered phosp ...

Amer Chemical Soc2016