TutorialsΒΆ 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 Comparing MACE to CHGNet and SevenNet Molecular Dynamics Set up environment (optional) Prepare data and modules Equation of State Set up environment (optional) Prepare data and modules Phonons Set up environment (optional) Phonons (periodic) Comparing the band structure from MACE to CHGNet and SevenNet: Nudged Elastic Band Set up environment (optional) Prepare data, modules, and model parameters Preparing end structures Path b Path c Command-line Tutorials Single Point Set up environment (optional) Prepare data 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) Prepare data and modules Phonons Set up environment (optional) Prepare data 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 Nudged Elastic Band Aim Set up environment (optional) Prepare data Command-line help and options run a simple Nudged Elastic Bands