Journal Article (68)

2022
Journal Article
Cautaerts, N.; Crout, P.; Ånes, H. W.; Prestat, E.; Jeong, J.; Dehm, G.; Liebscher, C.: Free, flexible and fast: Orientation mapping using the multi-core and GPU-accelerated template matching capabilities in the Python-based open source 4D-STEM analysis toolbox Pyxem. Ultramicroscopy 237, 113517 (2022)
Journal Article
Gedeon, J.; Schmidt, J.; Hodgson, M. J. P.; Wetherell, J.; Benavides-Riveros, C. L.; Marques, M. A. L.: Machine learning the derivative discontinuity of density-functional theory. Machine Learning: Science and Technology 3 (1), 015011 (2022)
Journal Article
Peng, Z.; Meiners, T.; Lu, Y.; Liebscher, C.; Kostka, A.; Raabe, D.; Gault, B.: Quantitative analysis of grain boundary diffusion, segregation and precipitation at a sub-nanometer scale. Acta Materialia 225, 117522 (2022)
Journal Article
Scheffler, M.; Aeschlimann, M.; Albrecht, M.; Bereau, T.; Bungartz, H.-J.; Felser, C.; Greiner, M.; Groß, A.; Koch, C. T.; Kremer, K. et al.; Nagel, W. E.; Scheidgen, M.; Wöll, C.; Draxl, C.: FAIR data enabling new horizons for materials research. Nature 604 (7907), pp. 635 - 642 (2022)
2021
Journal Article
Andersen, C. W.; Armiento, R.; Blokhin, E.; Conduit, G. J.; Dwaraknath, S.; Evans, M. L.; Fekete, Á.; Gopakumar, A.; Gražulis, S.; Merkys, A. et al.; Mohamed, F. R.; Oses, C.; Pizzi, G.; Rignanese, G.-M.; Scheidgen, M.; Talirz, L.; Toher, C.; Winston, D.; Aversa, R.; Choudhary, K.; Colinet, P.; Curtarolo, S.; Di Stefano, D.; Draxl, C.; Er, S.; Esters, M.; Fornari, M.; Giantomassi, M.; Govoni, M.; Hautier, G.; Hegde, V.; Horton, M. K.; Huck, P.; Huhs, G.; Hummelshøj, J.; Kariryaa, A.; Kozinsky, B.; Kumbhar, S.; Liu, M.; Marzari, N.; Morris, A. J.; Mostofi, A. A.; Persson, K. A.; Petretto, G.; Purcell, T.; Ricci, F.; Rose, F.; Scheffler, M.; Speckhard, D.; Uhrin, M.; Vaitkus, A.; Villars, P.; Waroquiers, D.; Wolverton, C.; Wu, M.; Yang, X.: OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021)
Journal Article
Cautaerts, N.; Rauch, E. F.; Jeong, J.; Dehm, G.; Liebscher, C.: 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 201, 113930 (2021)
Journal Article
De Falco, P.; Weinkamer, R.; Wagermaier, W.; Li, C.; Snow, T.; Terrill, N. J.; Gupta, H. S.; Goyal, P.; Stoll, M.; Benner, P. et al.; Fratzl, P.: Tomographic X-ray scattering based on invariant reconstruction: analysis of the 3D nanostructure of bovine bone. Journal of Applied Crystallography 54 (2), pp. 486 - 497 (2021)
Journal Article
Dutta, A.; Vreeken, J.; Ghiringhelli, L. M.; Bereau, T.: Data-driven equation for drug-membrane permeability across drugs and membranes. The Journal of Chemical Physics 154 (24), 244114 (2021)
Journal Article
Evans, M. L.; Andersen, C. W.; Dwaraknath, S.; Scheidgen, M.; Fekete, Á.; Winston, D.: optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs. The Journal of Open Source Software 6 (65), 3458 (2021)
Journal Article
Gault, B.; Klaes, B.; Morgado, F. F.; Freysoldt, C.; Li, Y.; De Geuser, F.; Stephenson, L.; Vurpillot, F.: Reflections on the Spatial Performance of Atom Probe Tomography in the Analysis of Atomic Neighborhoods. Microscopy and Microanalysis, pp. 1 - 11 (2021)
Journal Article
Krynski, M.; Rossi, M.: Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies. npj Computational Materials 7, 169 (2021)
Journal Article
Kühbach, M. T.; Bajaj, P.; Zhao, H.; Çelik, M. H.; Jägle, E. A.; Gault, B.: On strong-scaling and open-source tools for analyzing atom probe tomography data. npj Computational Materials 7 (1), 21 (2021)
Journal Article
Kühbach, M. T.; Kasemer, M.; Gault, B.; Breen, A. J.: Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation. Journal of Applied Crystallography 54 (Pt 5), pp. 1490 - 1508 (2021)
Journal Article
Kühbach, M. T.; London, A. J.; Wang, J.; Schreiber, D. K.; Mendez Martin, F.; Ghamarian, I.; Bilal, H.; Ceguerra, A. V.: Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy. Microscopy and Microanalysis (2021)
Journal Article
Leitherer, A.; Ziletti, A.; Ghiringhelli, L. M.: Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning. Nature Communications 12 (1), 6234 (2021)
Journal Article
Li, Y.; Zhou, X.; Colnaghi, T.; Wei, Y.; Marek, A.; Li, H.; Bauer, S.; Rampp, M.; Stephenson, L.: Convolutional neural network-assisted recognition of nanoscale L12 ordered structures in face-centred cubic alloys. npj Computational Materials 7 (1), 8 (2021)
Journal Article
Maksimov, D.; Baldauf, C.; Rossi, M.: The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry 121 (3), e26369 (2021)
Journal Article
Seiler, H.; Krynski, M.; Zahn, D.; Hammer, S.; Windsor, Y. W.; Windsor, Y. W.; Vasileiadis, T.; Pflaum, J.; Ernstorfer, R.; Rossi, M. et al.; Schwoerer, H.: Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances 7 (26), eabg0869 (2021)
Journal Article
Stoll, A.; Benner, P.: Machine Learning for Material Characterization with an Application for Predicting Mechanical Properties. GAMM-Mitteilungen: Special Issue: Scientific Machine Learning - Part I 44 (1), e202100003, 21 pages (2021)
Journal Article
Wang, N.; Freysoldt, C.; Zhang, S.; Liebscher, C.; Neugebauer, J.: Segmentation of Static and Dynamic Atomic-Resolution Microscopy Data Sets with Unsupervised Machine Learning Using Local Symmetry Descriptors. Microscopy and Microanalysis 27 (6), pp. 1454 - 1464 (2021)
Journal Article
Wei, Y.; Varanasi, R. S.; Schwarz, T.; Gomell, L.; Zhao, H.; Larson, D. J.; Sun, B.; Liu, G.; Chen, H.; Raabe, D. et al.; Gault, B.: Machine-learning-enhanced time-of-flight mass spectrometry analysis. Patterns 2 (2), 100192 (2021)
Journal Article
Zhu, L.-F.; Janßen, J.; Ishibashi, S.; Körmann, F.; Grabowski, B.; Neugebauer, J.: A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 187 (11), 110065 (2021)
2020
Journal Article
Ashton, M. W.; Mishra, A.; Neugebauer, J.; Freysoldt, C.: Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 124 (17), 176801 (2020)
Journal Article
Breen, A. J.; Stephenson, L.; Sun, B.; Li, Y.; Kasian, O.; Raabe, D.; Herbig, M.; Gault, B.: Solute hydrogen and deuterium observed at the near atomic scale in high-strength steel. Acta Materialia 188, pp. 108 - 120 (2020)
Journal Article
Cao, G.; Ouyang, R.; Ghiringhelli, L. M.; Scheffler, M.; Liu, H.; Carbogno, C.; Zhang, Z.: Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials 4 (3), 034204 (2020)
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