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Workshop: From Electrons to Phase Diagrams
Welcome to your Jupyter Book
Day 1: Introduction to Pyiron
Exercise 1: Introduction to atomistic simulations with pyiron
Exercise 2: Creating and working with structure databases
Exercise 3: Visualizing Training Data
Day 2: Fitting Potentials
Interatomic potentials
Training data
Constructing a HDNNP using RuNNer and pyiron
Import and load
Day 2: Validation
Workshop: From electrons to phase diagrams
Workshop: From electrons to phase diagrams
Day 3: Phase Diagrams
Phase diagrams and how to calculate them
Pure Al
Task 1: Calculate free energy of FCC Al at 500 K, 10000 bar
Calculate the melting temperature of the B32 structure
Index
