86 citations · 243 across the 10 of their papers we have counts for
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Powder X-Ray Diffraction Assisted Evolutionary Algorithm for Crystal Structure Prediction
Stefano Racioppi, Alberto Otero De la Roza, Samad Hajinazar +1
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. He…
Impact of Data Bias on Machine Learning for Crystal Compound Synthesizability Predictions
Ali Davariashtiyani, Busheng Wang, Samad Hajinazar +2
Machine learning models are susceptible to being misled by biases in training data that emphasize incidental correlations over the intended learning task. In this study, we demonst…
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases
Busheng Wang, Katerina P. Hilleke, Samad Hajinazar +2
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure predic…
Electron-phonon physics from first principles using the EPW code
Hyungjun Lee, Samuel Poncé, Kyle Bushick +13
EPW is an open-source software for calculations of electron-phonon interactions and related materials properties. The code combines density functional perturba…
Stratified construction of neural network based interatomic models for multicomponent materials
Samad Hajinazar, Junping Shao, Aleksey N. Kolmogorov
Recent application of neural networks (NNs) to modeling interatomic interactions has shown the learning machines' encouragingly accurate performance for select elemental and multic…