Representation-Invariant Analysis of Elastic Tensors via Riemannian Geometry: Crystal Symmetry Classification, Property Prediction, and Anomaly Detection on 11,265 Materials

We demonstrate that Euclidean analysis of elastic stiffness tensors is fundamentally flawed: distances between materials change by up to 96,913× depending on whether stiffness or compliance representation is used. The affine-invariant Riemannian metric eliminates this representation dependence exactly. Using proprietary Riemannian descriptors, we achieve 94.4% crystal system classification accuracy from only 5 features (vs. 72.4% for 21D Voigt baseline) and 96.9% with combined features on the de Jong et al. (2015) dataset (1,181 DFT-computed materials). Scaling to 11,265 materials from the Materials Project, we identify 2,018 entries (15.2%) with non-physical elastic tensors that fail positive-definiteness validation. Property prediction achieves R² = 0.989 for bulk modulus and R² = 0.977 for shear modulus. Precomputed Riemannian features for all 11,265 materials are available via commercial API at materials.omnisciences.io.

Authors

Institutions

Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-03-22
DOI
https://doi.org/10.5281/zenodo.19168737
Primary Topic
Machine Learning in Materials Science
Type
article
Field-Weighted Citation Impact
0.00
Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

Representation-Invariant Analysis of Elastic Tensors via Riemannian Geometry: Crystal Symmetry Classification, Property Prediction, and Anomaly Detection on 11,265 Materials

Sloan Austermann
Zenodo (CERN European Organization for Nuclear Research)
Machine Learning in Materials Science
article

Representation-Invariant Analysis of Elastic Tensors via Riemannian Geometry: Crystal Symmetry Classification, Property Prediction, and Anomaly Detection on 11,265 Materials

Sloan Austermann
article en

Abstract

We demonstrate that Euclidean analysis of elastic stiffness tensors is fundamentally flawed: distances between materials change by up to 96,913× depending on whether stiffness or compliance representation is used. The affine-invariant Riemannian metric eliminates this representation dependence exactly. Using proprietary Riemannian descriptors, we achieve 94.4% crystal system classification accuracy from only 5 features (vs. 72.4% for 21D Voigt baseline) and 96.9% with combined features on the de Jong et al. (2015) dataset (1,181 DFT-computed materials). Scaling to 11,265 materials from the Materials Project, we identify 2,018 entries (15.2%) with non-physical elastic tensors that fail positive-definiteness validation. Property prediction achieves R² = 0.989 for bulk modulus and R² = 0.977 for shear modulus. Precomputed Riemannian features for all 11,265 materials are available via commercial API at materials.omnisciences.io.

Zenodo (CERN European Organization for Nuclear Research)
XRSciences (United States) (US)
Openalex Percentile: Top 14%
Machine Learning in Materials Science
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.