Examples

Before running these examples, you need to install the appropriate backend.

AIMNet2

#!/bin/sh

export NSCM=1

"$AMSBIN/ams" --delete-old-results << eor

Task SinglePoint
Properties
    Gradients Yes
    DipoleMoment Yes
    Charges Yes
End
System
    Atoms
        C -3.1168071304396 -3.303815558265976 0.0 
        C -1.981697818585937 -4.344278296437102 -0.02375164458614451 
        H -2.786224865835057 -2.422406202569603 0.5293702995256127 
        H -3.978089852534168 -3.72201295092763 0.4997029251388921 
        H -3.382157359184612 -3.037352354271593 -1.012416227162533 
        H -1.120415096491369 -3.926080903775447 -0.5234545697250367 
        H -2.312280083190481 -5.225687652133474 -0.5531219441117571 
        H -1.716347589840925 -4.610741500431485 0.9886645825763885 
    End
    Charge 0
End

Engine MLPotential
    Model AIMNet2-B973c
EndEngine
eor

M3GNet-UP-2022

#!/bin/sh

export NSCM=1

"$AMSBIN/ams" <<EOF
Task SinglePoint

Properties
    Gradients True
    StressTensor Yes
End

System
    Atoms
        C 1.1705 0.2287 -0.3792
        C 0.0000 -0.6414 0.0001
        C -1.1706 0.2288 0.3792
        O -2.2331 0.0875 -0.1770
        O 2.2330 0.0876 0.1771
        H 1.0604 0.9753 -1.1517
        H -0.2743 -1.2708 -0.8464
        H 0.2743 -1.2705 0.8469
        H -1.0592 0.9787 1.1484
    End
    Lattice
       7.0000 0.0000 0.0000
       0.0000 7.0000 0.0000
       0.0000 0.0000 7.0000
    End
End

Engine MLPotential
    Model M3GNET-UP-2022
EndEngine

EOF

NequIP

#!/bin/sh

# Important: 
# To run this example you must first install NequIP into the AMS Python
# environment.

# See
# MLPotential documentation ->
#   Installation & Uninstallation ->
#     Installing NequIP using pip

export NSCM=1

$AMSBIN/ams --delete-old-results <<EOF
Task SinglePoint

Properties
    Gradients Yes
End

System
    Atoms
        O -1.239192986364078 0.7447630849670073 0.2053776714668624 
        C -0.4264399234121155 -0.3765076809707508 -0.005559613642175442 
        C 1.015520464999812 -0.00839542074865508 0.1578564463228227 
        O 1.445056954461275 0.3261487267553756 1.250054826420532 
        H -1.187895927300546 1.292145824840463 -0.6216000200358711 
        H -0.6908065725149979 -1.158618889736239 0.7362545961529634 
        H -0.5963066387066123 -0.7970408421468641 -1.022241368854639 
        H 1.680064628837262 -0.02249480296033578 -0.7001425378304952 
    End
End

Engine MLPotential
    Backend NequIP
    Model Custom
    ParameterFile $AMSHOME/examples/MLPotential/NequIP-Custom/model.pth
    MLEnergyUnit eV
    MLDistanceUnit angstrom
EndEngine
EOF