The AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations

TL;DR

The paper introduces the AiiDA-Spirit plugin that automates and manages high-throughput spin-dynamics simulations based on first-principles calculations, enhancing reproducibility and data provenance in magnetic materials research.

Contribution

It presents a novel plugin connecting Spirit with AiiDA, enabling automated, high-throughput spin-dynamics simulations with proper data provenance and reproducibility.

Findings

Successful demonstration of the plugin with LLG spin-dynamics and Monte Carlo calculations.

Application to $ ext{γ}$-Fe reveals complex spin-spiral ground state.

Enhanced reproducibility and data management in spin-dynamics simulations.

Abstract

Landau-Lifshitz-Gilbert (LLG) spin-dynamics calculations based on the extended Heisenberg Hamiltonian is an important tool in computational materials science involving magnetic materials. LLG simulations allow to bridge the gap from expensive quantum mechanical calculations with small unit cells to large supercells where the collective behavior of millions of spins can be studied. In this work we present the AiiDA-Spirit plugin that connects the spin-dynamics code Spirit to the AiiDA framework. AiiDA provides a Python interface that facilitates performing high-throughput calculations while automatically augmenting the calculations with metadata describing the data provenance between calculations in a directed acyclic graph. The AiiDA-Spirit interface thus provides an easy way for high-throughput spin-dynamics calculations. The interface to the AiiDA infrastructure furthermore has the advantage that input parameters for the extended Heisenberg model can be extracted from high-throughput first-principles calculations including a proper treatment of the data provenance that ensures reproducibility of the calculation results in accordance to the FAIR principles. We describe the layout of the AiiDA-Spirit plugin and demonstrate its capabilities using selected examples for LLG spin-dynamics and Monte Carlo calculations. Furthermore, the integration with first-principles calculations through AiiDA is demonstrated at the example of $\gamma$-Fe, where the complex spin-spiral ground state is investigated.