AtomAI: A Deep Learning Framework for Analysis of Image and Spectroscopy Data in (Scanning) Transmission Electron Microscopy and Beyond

Abstract

AtomAI is an open-source software package bridging instrument-specific Python libraries, deep learning, and simulation tools into a single ecosystem. AtomAI allows direct applications of the deep convolutional neural networks for atomic and mesoscopic image segmentation converting image and spectroscopy data into class-based local descriptors for downstream tasks such as statistical and graph analysis. For atomically-resolved imaging data, the output is types and positions of atomic species, with an option for subsequent refinement. AtomAI further allows the implementation of a broad range of image and spectrum analysis functions, including invariant variational autoencoders (VAEs). The latter consists of VAEs with rotational and (optionally) translational invariance for unsupervised and class-conditioned disentanglement of categorical and continuous data representations. In addition, AtomAI provides utilities for mapping structure-property relationships via im2spec and spec2im type of encoder-decoder models. Finally, AtomAI allows seamless connection to the first principles modeling with a Python interface, including molecular dynamics and density functional theory calculations on the inferred atomic position. While the majority of applications to date were based on atomically resolved electron microscopy, the flexibility of AtomAI allows straightforward extension towards the analysis of mesoscopic imaging data once the labels and feature identification workflows are established/available. The source code and example notebooks are available at https://github.com/pycroscopy/atomai.

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