Tutorials¶ Single Point Set up environment (optional) 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 for optimization of a deformed salt structure Optimizing cell vectors and atomic positions Optimizing at constant pressure and volume Comparing MACE to CHGNet and M3GNet Molecular Dynamics Set up environment (optional) Cooling Heating, followed by MD Equation of State Set up environment (optional) Equation of state for α-quartz Equation of state for β-quartz Comparing MACE to CHGNET and MGNET Phonons Set up environment (optional) Phonons (periodic) Prepare for phonon calculations on salt Phonon calcualtions with optimization of cell Phonon calculations with pressure Comparing the band structure from MACE to CHGNet and M3GNet: Calculate band structure using CHGNET Calculate band structure using M3GNET Nudged Elastic Band Set up environment (optional) Preparing end structures Path b Path c