Python Tutorials¶ Single Point Set up environment (optional) Prepare data Single point calculations for periodic system Simple Molecules Sugar on salt Calculate an entire collection of data frames Geometry Optimization Set up environment (optional) Prepare data and modules Prepare for optimization of a deformed salt structure Optimizing cell vectors and atomic positions Optimizing at constant pressure and volume Comparing MACE to CHGNet and SevenNet Molecular Dynamics Set up environment (optional) Prepare data and modules Cooling Heating, followed by MD Equation of State Set up environment (optional) Prepare data and modules Equation of state for α-quartz Equation of state for β-quartz Comparing MACE to CHGNeT and SevenNet Phonons Set up environment (optional) Phonons (periodic) Prepare for phonon calculations on salt Phonon calculations with optimization of cell Phonon calculations with pressure Comparing the band structure from MACE to CHGNet and SevenNet: Calculate band structure using CHGNet Calculate band structure using SevenNet Nudged Elastic Band Set up environment (optional) Prepare data, modules, and model parameters Preparing end structures Path b Path c