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

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EncodingActs investigates how computational methods can facilitate the transmission of multifaceted knowledge within intangible cultural heritage (ICH). ICH, characterized by living, tacit, yet complex epistemic systems, is conventionally viewed as challen ...

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

The dynamic landscape of sustainable smart cities is witnessing a signi ficant transformation due to the integration of emerging computational technologies and innovative models. These advancements are reshaping data -driven planning strategies, practices, ...

We describe a novel method to compute the components of dynamo tensors from direct magnetohydrodynamic (MHD) simulations. Our method relies upon an extension and generalization of the standard H & ouml;gbom CLEAN algorithm widely used in radio astronomy to ...

We introduce a model-independent method for the efficient simulation of low-entropy systems, whose dynamics can be accurately described with a limited number of states. Our method leverages the time-dependent variational principle to efficiently integrate ...

Background: Simulating the cardiac function requires the numerical solution of multi-physics and multi-scale mathematical models. This underscores the need for streamlined, accurate, and high-performance computational tools. Despite the dedicated endeavors ...

This upload contains the relevant scripts, notebooks, and datasets to reproduce the numerically obtained results of the Journal article "Three-dimensional buoyant hydraulic fractures: finite volume release" by Möri and Lecampion, (2023). ...

Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and characterizing thes ...

To build biophysically detailed models of brain cells, circuits, and regions, a data-driven approach is increasingly being adopted. This helps to obtain a simulated activity that reproduces the experimentally recorded neural dynamics as faithfully as possi ...

With the advent of the Square Kilometre Array Observatory (SKAO), scientists will be able to directly observe the Epoch of Reionization by mapping the distribution of neutral hydrogen at different redshifts. While physically motivated results can be simula ...

Agent-based simulations have been widely applied in many disciplines, by scientists and engineers alike. Scientists use agent-based simulations to tackle global problems, including alleviating poverty, reducing violence, and predicting the impact of pandem ...

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

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

Chat with Graph Search

EncodingActs: Modeling, Representing and Transmitting Embodied Knowledge in Traditional Martial Arts

A diversity-driven discovery of potential nanoporous materials for energy-related applications

The synergistic interplay of artificial intelligence and digital twin in environmentally planning sustainable smart cities: A comprehensive systematic review

Iterative removal of sources to model the turbulent electromotive force

Adaptive variational low-rank dynamics for open quantum systems

lifex-ep: a robust and efficient software for cardiac electrophysiology simulations

Data and Workflow to: Three-dimensional buoyant hydraulic fractures: finite volume release (Möri and Lecampion, (2023))

AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials

Online interoperable resources for building hippocampal neuron models via the Hippocampus Hub

PINION: physics-informed neural network for accelerating radiative transfer simulations for cosmic reionization

Generalizing Bulk-Synchronous Parallel Processing for Data Science: From Data to Threads and Agent-Based Simulations

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture