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Materials + ML Workshop

Introduction
- Installing Python and Jupyter Notebook
- Using Google Colab
Getting Started with Python
Python Data Types
- Sets and Dictionaries
Python Functions and Classes
- Classes and Object-Oriented Programming
Scientific Computing with Numpy and Scipy
- The Numpy Package
- The Scipy Package
Data Handling and Visualization
- Data Visualization with Matplotlib
Materials Science Python Packages
- ASE - The Atomic Simulation Environment
- Pymatgen and the Materials Project API
Introduction to Machine Learning
- Statistics Review
- Mathematics Review
Supervised Learning
- Fitting Supervised Models
- Application: Classifying Perovskites
Advanced Regression Models
- Kernel Machines
- Application: Bandgap Prediction
Unsupervised Learning
Neural Networks
Applications of ML to Materials Science
- ALIGNN Tutorial

Repository
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Applications of ML to Materials Science

Contents

Determining the Lattice Constant of FCC Copper
Relaxing a YBCO Crystal Structure

Applications of ML to Materials Science#

Determining the Lattice Constant of FCC Copper#

Relaxing a YBCO Crystal Structure#

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Neural Network Architectures

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ALIGNN Tutorial

Contents

Determining the Lattice Constant of FCC Copper
Relaxing a YBCO Crystal Structure

By Colin Burdine, E. P. Blair, and Nishat-Tasnim Liza

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