Determining atomic coordinates from X-ray diffraction data

US11860114B2 · kind B2 · utility

Inventor

• David Aaron Hurwitz · Ithaca, US

Key dates

• Filing date: Mar 26, 2020
• Grant date: Jan 2, 2024
• Expiry date: Nov 3, 2042

Classification

• Technology area (CPC G): Physics
• CPC primary: G06N3/048
• WIPO field: Measurement
• WIPO sector: Instruments

Abstract

Atomic position data may be obtained from x-ray diffraction data. The x-ray diffraction data for a sample may be squared and/or otherwise operated on to obtain input data for a neural network. The input data may be input to a trained convolutional neural network. The convolutional neural network may have been trained based on pairs of known atomic structures and corresponding neural network inputs. For the neural network input corresponding to the sample and input to the trained convolutional neural network, the convolutional neural network may obtain an atomic structure corresponding to the sample.