Publications by Martin Uhrin | EPFL Graph Search

Machine learning Hubbard parameters with equivariant neural networks

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

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, Ivano Eligio Castelli, Martin Uhrin

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

Sebastiaan Philippe Huber, Nicola Marzari, Gian-Marco Rignanese, Giovanni Pizzi, Aliaksandr Yakutovich, Berend Smit, Martin Uhrin, Conrad Johnston, Austin Jacob Zadoks, Samuel Poncé, Kristjan Eimre, Marnik Bercx, Christopher John Sewell

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

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

Sebastiaan Philippe Huber, Nicolas Frank Mounet, Nicola Marzari, Fernando Gargiulo, Andrea Cepellotti, Giovanni Pizzi, Leonid Kahle, Aliaksandr Yakutovich, Andrius Merkys, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Boris Kozinsky, Christoph Leopold Talirz, Elsa Passaro, Conrad Johnston, Casper Welzel Andersen, Carl Simon Adorf, Francisco Fernando Ramirez

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

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

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

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

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

Nicolas Frank Mounet, Nicola Marzari, Giovanni Pizzi, 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

Georg Schusteritsch, Martin Uhrin

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