TutorialsΒΆ Python 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) Comparing MACE to CHGNet and SevenNet Molecular Dynamics Set up environment (optional) Equation of State Set up environment (optional) Phonons Set up environment (optional) Phonons (periodic) Comparing the band structure from MACE to CHGNet and SevenNet: Nudged Elastic Band Set up environment (optional) Preparing end structures Path b Path c Command-line Tutorials Single Point Set up environment (optional) Command-line help and options Running single point calculations Using configuration files Running multiple calculations Output files Reusing configuration files Setting keyword arguments Geometry Optimization Set up environment (optional) Command-line help and options Running geometry optimisation calculation Trajectories Cell optimisation Setting the unit cell filter Constant pressure and symmetry refinement Comparing MACE to SevenNet Molecular Dynamics Set up environment (optional) Phonons Set up environment (optional) Command-line help and options simple calculation advanced options phonons under pressure isotropic optimisation of the cell using a path for band structure extra bits Nudge Elastic Band Aim Set up environment (optional) Command-line help and options run a simple Nudge Elastic Bands