Journal Article (18)
2021
Journal Article
8, 217 (2021)
OPTIMADE, an API for exchanging materials data. Scientific Data
Journal Article
8, 217 (2021)
OPTIMADE, an API for exchanging materials data. Scientific Data
Journal Article
201, 113930 (2021)
Investigation of the orientation relationship between nano-sized G-phase precipitates and austenite with scanning nano-beam electron diffraction using a pixelated detector. Scripta Materialia
Journal Article
54 (2), pp. 486 - 497 (2021)
Tomographic X-ray scattering based on invariant reconstruction: analysis of the 3D nanostructure of bovine bone. Journal of Applied Crystallography
Journal Article
154 (24), 244114 (2021)
Data-driven equation for drug-membrane permeability across drugs and membranes. The Journal of Chemical Physics
Journal Article
6 (65), 3458 (2021)
optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs. The Journal of Open Source Software
Journal Article
7, 169 (2021)
Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies. npj Computational Materials
Journal Article
7 (1), 21 (2021)
On strong-scaling and open-source tools for analyzing atom probe tomography data. npj Computational Materials
Journal Article
54 (Pt 5), pp. 1490 - 1508 (2021)
Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation. Journal of Applied Crystallography
Journal Article
12 (1), 6234 (2021)
Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning. Nature Communications
Journal Article
7 (1), 8 (2021)
Convolutional neural network-assisted recognition of nanoscale L12 ordered structures in face-centred cubic alloys. npj Computational Materials
Journal Article
121 (3), e26369 (2021)
The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry
Journal Article
7, 99 (2021)
Teaching solid mechanics to artificial intelligence—a fast solver for heterogeneous materials. npj Computational Materials
Journal Article
7 (26), eabg0869 (2021)
Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances
Journal Article
44 (1), e202100003, 21 pages (2021)
Machine Learning for Material Characterization with an Application for Predicting Mechanical Properties. GAMM-Mitteilungen: Special Issue: Scientific Machine Learning - Part I
Journal Article
27 (6), pp. 1454 - 1464 (2021)
Segmentation of Static and Dynamic Atomic-Resolution Microscopy Data Sets with Unsupervised Machine Learning Using Local Symmetry Descriptors. Microscopy and Microanalysis
Journal Article
2 (2), 100192 (2021)
Machine-learning-enhanced time-of-flight mass spectrometry analysis. Patterns
Journal Article
187 (11), 110065 (2021)
A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science