Examples

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

See also the Python example for M3GNet.

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

MACE

#!/bin/sh

export NSCM=1

$AMSBIN/ams --delete-old-results << eor
Task GeometryOptimization

GeometryOptimization
    OptimizeLattice Yes
End

System
    Atoms
        Ti 0.0 0.0 0.0 
        Ti 2.295 2.295 1.48 
        O 3.672 0.918 1.48 
        O 0.918 3.672 1.48 
        O 1.377 1.377 0.0 
        O -1.377 -1.377 0.0 
    End
    Lattice
        4.59 0.0 0.0
        0.0 4.59 0.0
        0.0 0.0 2.96
    End
End

Engine MLPotential
    Backend MACE
    Model MACE-MPA-0
EndEngine
eor

#!/bin/sh

export NSCM=1

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

System
    Atoms
        Fe 1.668114040730352 0.1262520819109224 -0.2724347551151446 
        C 2.874773495523232 0.1245428246154846 1.415559348633178 
        C 2.864258443334903 0.1209340150334762 -1.968408033283078 
        C 2.045488061455903 -1.017035067242245 1.417327562237913 
        C 2.045319712526689 1.266012877626015 1.420696387814215 
        C 2.034996210818667 1.262513524978156 -1.970493441468708 
        C 2.03481947582235 -1.020501448939123 -1.962197066617627 
        C 0.7035387107772729 -0.5811263243586964 1.423538567180201 
        C 0.7034224460425285 0.8298589950221958 1.425623912376544 
        C 0.6930135800564622 0.8266219565708358 -1.965565890130913 
        C 0.6929106632695451 -0.5843873011438833 -1.960428837552032 
        H 3.953018521369533 0.1247117414887672 1.357511955640776 
        H 3.942916839876545 0.1210957019063513 -1.918153717773214 
        H 2.378591921119416 -2.042633565448724 1.360726469795222 
        H 2.378211455132701 2.291885187385673 1.368152852262757 
        H 2.368487649252263 2.288431948587419 -1.922729549563146 
        H 2.368164382464549 -2.046021823720774 -1.905595942151872 
        H -0.1692093008491947 -1.215015035830631 1.373284230500532 
        H -0.1693975768578689 1.463823066120819 1.377860052750967 
        H -0.1792940809531387 1.460901281003479 -1.913022353631542 
        H -0.1795070909127082 -1.218027215565519 -1.902381441905027 
    End
End

Engine MLPotential
    Backend MACE
    Model Custom
    ParameterFile $AMSHOME/examples/MLPotential/MACE-Custom-MH-1/mace-mh-1.model
    MACE
        DataType float64
        ModelHead OMOL
    End
EndEngine

EOF

Note

The MACE-MH-1 model is licensed under ASL. This means it can only be used free-of-charge in an academic (non-commercial) setting.

NequIP

#!/bin/sh

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

UMA

#!/bin/sh

export NSCM=1

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

System
  Atoms
    O 0. 0. -0.6
    H 0. 0. 0.6
  End
  Charge -1
End

Engine MLPotential
    Model UMA-S-1.2-OMol
EndEngine
eor

#!/bin/sh

export NSCM=1

for unpaired_e in 0 2; do

AMS_JOBNAME=o2_unpaired_e_${unpaired_e} $AMSBIN/ams --delete-old-results -n 1 <<eor
Task GeometryOptimization
System
  Atoms
    O 0. 0. -0.6
    O 0. 0. 0.6
  End
End

Engine MLPotential
    Model UMA-S-1.2-OMol
    Unrestricted Yes
    UnpairedElectrons ${unpaired_e}
EndEngine
eor

done