arXiv subjects

Martin Siron

Publications and source records attributed to Martin Siron.

3 recordsLinked to original sources

arXiv2025

LeMat-Bulk: aggregating, and de-duplicating quantum chemistry materials databases

The rapid expansion of materials science databases has driven machine learning-based discovery while also posing challenges in data integration, duplication, and interoperability. Robust standardization and de-duplication methods are needed to address these issues and streamline materials research. We present LeMat-Bulk, a unified dataset combining Materials Project, OQMD, and Alexandria, encompassing over 5.3 million PBE-calculated materials and also representing the largest collection of PBESol and SCAN functional calculations. Our methodology standardizes calculations across databases that utilize different parameters, effectively addressing redundancy and enhancing cross-compatibility. To de-duplicate, we propose a hashing function which we termed the Bonding Algorithm Weisfeiller-Lehman (BAWL). We comprehensively benchmark this fingerprint under atomic noise, lattice strain, and symmetry transformations, demonstrating that it outperforms existing fingerprinting techniques such as SLICES, and CLOUD in robustness while offering greater computational efficiency than similarity-based approaches such as Pymatgen's StructureMatcher. Additionally, the fingerprint facilitates the analysis of functional-dependent trends (PBE, PBESol, SCAN) offering a scalable framework for data-driven materials science.

cond-mat.mtrl-sci↗

arXiv2025

LeMat-Traj: A Scalable and Unified Dataset of Materials Trajectories for Atomistic Modeling

The development of accurate machine learning interatomic potentials (MLIPs) is limited by the fragmented availability and inconsistent formatting of quantum mechanical trajectory datasets derived from Density Functional Theory (DFT). These datasets are expensive to generate yet difficult to combine due to variations in format, metadata, and accessibility. To address this, we introduce LeMat-Traj, a curated dataset comprising over 120 million atomic configurations aggregated from large-scale repositories, including the Materials Project, Alexandria, and OQMD. LeMat-Traj standardizes data representation, harmonizes results and filters for high-quality configurations across widely used DFT functionals (PBE, PBESol, SCAN, r2SCAN). It significantly lowers the barrier for training transferrable and accurate MLIPs. LeMat-Traj spans both relaxed low-energy states and high-energy, high-force structures, complementing molecular dynamics and active learning datasets. By fine-tuning models pre-trained on high-force data with LeMat-Traj, we achieve a significant reduction in force prediction errors on relaxation tasks. We also present LeMaterial-Fetcher, a modular and extensible open-source library developed for this work, designed to provide a reproducible framework for the community to easily incorporate new data sources and ensure the continued evolution of large-scale materials datasets. LeMat-Traj and LeMaterial-Fetcher are publicly available at https://huggingface.co/datasets/LeMaterial/LeMat-Traj and https://github.com/LeMaterial/lematerial-fetcher.

cs.LG↗

arXiv2022

High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism

DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J) calculation hinges on the accurate determination of its Hubbard U and Hund's J parameters, and the linear response (LR) methodology has proven to be computationally effective and accurate for calculating these parameters. This study provides a high-throughput computational analysis of the U and J values for transition metal d-electron states in a representative set of over 2000 magnetic transition metal oxides (TMOs), providing a frame of reference for researchers who use DFT+U to study transition metal oxides. In order to perform this high-throughput study, an atomate workflow is developed for calculating U and J values automatically on massively parallel supercomputing architectures. To demonstrate an application of this workflow, the spin-canting magnetic structure and unit cell parameters of the multiferroic olivine LiNiPO4 are calculated using the computed Hubbard U and Hund J values for Ni-d and O-p states, and are compared with experiment. Both the Ni-d U and J corrections have a strong effect on the Ni-moment canting angle. Additionally, including a O-p U value results in a significantly improved agreement between the computed lattice parameters and experiment.

cond-mat.mtrl-sci↗