16 citations · 20 across the 5 of their papers we have counts for
7 papers
FUCrIMODo: structure recovery from atomistic descriptors via multi-stage genetic algorithms
Louis Boehm, Martin Kuban, Claudia Draxl
Data-driven approaches to materials discovery rely on numerical representations of atomic structures as input for machine learning models. Inverting these descriptors - recovering…
An exciting approach to theoretical spectroscopy
Martí Raya-Moreno, Alexander Buccheri, Noah Alexy Dasch +27
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a var…
How big is Big Data?
Daniel T. Speckhard, Tim Bechtel, Luca M. Ghiringhelli +3
Big data has ushered in a new wave of predictive power using machine learning models. In this work, we assess what {\it big} means in the context of typical materials-science machi…
MADAS -- A Python framework for assessing similarity in materials-science data
Martin Kuban, Santiago Rigamonti, Claudia Draxl
Computational materials science produces large quantities of data, both in terms of high-throughput calculations and individual studies. Extracting knowledge from this large and he…
CELL: a Python package for cluster expansion with a focus on complex alloys
Santiago Rigamonti, Maria Troppenz, Martin Kuban +2
We present the Python package CELL, which provides a modular approach to the cluster expansion (CE) method. CELL can treat a wide variety of substitutional systems, including one-,…
Similarity of materials and data-quality assessment by fingerprinting
Martin Kuban, Šimon Gabaj, Wahib Aggoune +3
Identifying similar materials, i.e., those sharing a certain property or feature, requires interoperable data of high quality. It also requires means to measure similarity. We demo…
Density-of-states similarity descriptor for unsupervised learning from materials data
Martin Kuban, Santiago Rigamonti, Markus Scheidgen +1
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computa…