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Workshop: From Electrons to Phase Diagrams
From Electrons to Phase Diagrams 2022
Day 1: DFT database and workflow management with pyiron
Exercise 1: Introduction to atomistic simulations with pyiron
Exercise 2: Creating and working with structure databases
Exercise 3: Visualizing Training Data
Day 2: Creating and validating EAM, NN and ACE potentials
EAM potentials 1: Introduction
EAM potentials 2: Hands on
High-Dimensional Neural Network Potentials
Atomic cluster expansion (ACE)
Validation of the potentials
Day 3: Thermodynamic properties and phase diagrams
Phase diagrams and how to calculate them
AlLi phase diagram
Exercise 1
Exercise 2
Index
