This task is a reimplementation of pymatgen's MPMDSet.
Runs a molecular dynamics simulation using MIT Project settings. The lattice will remain fixed during the run.
By default, this will run from 300-1200 Kelvin over 10,000 steps of 2 femtoseconds, but start/end temperatures as well as step number can be adjusted when initializing this class. Note, setting parameters in the init is atypical for Simmate tasks, but we allow it for MD run because it does not affect the interopability of results -- that is, results can be compared accross runs regardless of temp/time.
Provide your structure as the desired supercell, as the setup of this calculation does not modify your input structure.
Read through our our parameter documentation for more information.
Filter mix-ins: ['Structure', 'Calculation']
Extra filters: ['temperature_start__range', 'temperature_end__range', 'time_step__range', 'nsteps__range']
