ecumetric

This repository contains the ecumetric model and sketch-map projector which were used in MAD-CORE.

The ecumetric model provides descriptors used to construct the MAD-CORE hierarchy. The model uses the SPACE architecture of metatrain. Its per-atom feature output is pooled into one 512-dimensional vector per structure, with concatenation of the mean and the standard deviation over atoms. Distances between these vectors, after scaling, define the ecumetric metric.

The ecumetric explorer model maps the ecumetric descriptors to eight-dimensional sketch-map coordinates for exploration and visualization.

Exploring a dataset with chemiscope

import ase.io
import chemiscope

structures = ase.io.read("structures.xyz", ":")
chemiscope.explore(structures, featurizer="ecumetric-1.0")

Citation

• MAD-CORE paper (in preparation)
• SPACE architecture: https://arxiv.org/abs/2610.10830
• sketch-map: https://doi.org/10.1073/pnas.1108486108