Quickstart guide
****************

A short example illustrating how to run the workflow directly from the
command-line.

See also:

  * Python API

  * Input

  * Tutorial using the graphical user interface

Important:

  You must first install M3GNet before running this example!

   # Example to train an M3GNet potential to reproduce the potential energy surface
   # of the UFF force field for a small organic molecule

   # In real applications, use a different reference engine!

   # Before running this example you must install m3gnet:
   # "$AMSBIN/amspackages" install m3gnet

   # For details or off-line installation, see the package manager documentation.


   "$AMSBIN/simple_active_learning" <<EOF
       ActiveLearning
         Steps
           Geometric
             NumSteps 5
             Start 10
           End
           Type Geometric
         End
       End

       MachineLearning
         Backend M3GNet
         CommitteeSize 1
         M3GNet
           Model UniversalPotential
         End
         MaxEpochs 200
       End

       MolecularDynamics
         InitialVelocities
           Temperature 300.0
           Type Random
         End
         NSteps 10000
         Thermostat
           Tau 200.0
           Temperature 300.0
           Type NHC
         End
         TimeStep 0.5
         Trajectory
           SamplingFreq 100
         End
       End

       Task MolecularDynamics

       Engine ForceField
         Type UFF
       EndEngine

       System
         Atoms
                     O       1.5185424677       1.2528427606      -0.3382346351
                     C       1.0167107700       0.2231953999       0.1069866215
                     C      -0.3341736669      -0.1931701775      -0.3199821682
                     O      -1.3067693409       0.4447398660       0.4319048572
                     H       1.6797677292      -0.4284512471       0.6676972986
                     H      -0.4715138766       0.0855120883      -1.3968084763
                     H      -0.4208687404      -1.2969328351      -0.3134514232
                     H      -1.6816953421      -0.0877358551       1.1618879254
         End
       End
   EOF
