Command-line TutorialsΒΆ 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) NVT Analysing the simulation Continuing the simulation Correlations at runtime Analysing correlations Heating Extensions 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 0 water molecules case 1 water molecule 2 water molecules extra bits