How to use a specific model for training?

[RISHAV01CODER]

Hello Everyone. I want to ask how should we use a specific model for MD simulation. For example if I want to use the agnesi-medium model, then how to specify that in code? Kindly help. Thank you.

[ilyes319]

Hello, you can install the mace code: https://github.com/ACEsuit/mace

Then run the following script:

from mace.calculators import mace_mp
from ase import build
from ase.md import Langevin
from ase.md.velocitydistribution import MaxwellBoltzmannDistribution
from ase import units

macemp = mace_mp(model="https://github.com/ACEsuit/mace-mp/releases/download/mace_mp_0b/mace_agnesi_medium.model") # downlaod the model at the given url
atoms = build.molecule('H2O')
atoms.calc = macemp

# Initialize velocities.
T_init = 300  # Initial temperature in K
MaxwellBoltzmannDistribution(atoms, T_init * units.kB)

# Set up the Langevin dynamics engine for NVT ensemble.
dyn = Langevin(atoms, 0.5 * units.fs, T_init * units.kB, 0.001)
n_steps = 200 # Number of steps to run
dyn.run(n_steps)

You can construct any mace_mp model with swapping the correct url to the model and it will downlaod it (if not already downloaded in your cache).

[RISHAV01CODER]

Okay. Will do this. Thanks for help!

[RISHAV01CODER]

Hi there, I am getting the following output: [image: image.png] "True" it says at the end. So is the MD Simulation complete? And if yes, then how to visualize it? Thanks and Regards, Rishav Mitra Junior Year Undergraduate Metallurgical and Materials Engineering Indian Institute of Technology, Patna

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On Mon, Dec 16, 2024 at 5:26 PM Ilyes Batatia ***@***.***> wrote: Hello, you can install the mace code: https://github.com/ACEsuit/mace Then run the following script: from mace.calculators import mace_mp from ase import build from ase.md import Langevin from ase.md.velocitydistribution import MaxwellBoltzmannDistribution from ase import units macemp = mace_mp(model="https://github.com/ACEsuit/mace-mp/releases/download/mace_mp_0b/mace_agnesi_medium.model") # downlaod the model at the given url atoms = build.molecule('H2O') atoms.calc = macemp # Initialize velocities. T_init = 300 # Initial temperature in K MaxwellBoltzmannDistribution(atoms, T_init * units.kB) # Set up the Langevin dynamics engine for NVT ensemble. dyn = Langevin(atoms, 0.5 * units.fs, T_init * units.kB, 0.001) n_steps = 200 # Number of steps to run dyn.run(n_steps) You can construct any mace_mp model with swapping the correct url to the model and it will downlaod it (if not already downloaded in your cache). — Reply to this email directly, view it on GitHub <#18 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/A4REDODBSWXVDWXUXSXDRLT2F25XFAVCNFSM6AAAAABTV65OZGVHI2DSMVQWIX3LMV43URDJONRXK43TNFXW4Q3PNVWWK3TUHMYTCNJYGAZDSMQ> . You are receiving this because you authored the thread.Message ID: ***@***.***>

[RISHAV01CODER]