search

ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Other
486 stars 181 forks source link

Issue creating LAMMPS model from EnergyDipoleMACE model #582

Open lemessuriernb opened 3 weeks ago

lemessuriernb commented 3 weeks ago

I would like to test my inital MACE model, but I keep getting an error when using the create_lammps_model.py to convert an EnergyDipoleMACE model. Is it possible to use this type of MACE model with LAMMPS?

Error: Traceback (most recent call last): File "/home/lemessuriernb/miniconda3/envs/mace/bin/mace_create_lammps_model", line 8, in sys.exit(main()) ^^^^^^ File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/mace/cli/create_lammps_model.py", line 16, in main lammps_model_compiled = jit.compile(lammps_model) ^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/e3nn/util/jit.py", line 99, in compile compile( File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/e3nn/util/jit.py", line 111, in compile mod = torch.jit.script(mod, *script_options) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/torch/jit/_script.py", line 1432, in script return _script_impl( ^^^^^^^^^^^^^ File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/torch/jit/_script.py", line 1146, in _script_impl return torch.jit._recursive.create_script_module( ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/torch/jit/_recursive.py", line 559, in create_script_module return create_script_module_impl(nn_module, concrete_type, stubs_fn) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/torch/jit/_recursive.py", line 636, in create_script_module_impl create_methods_and_properties_from_stubs( File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/torch/jit/_recursive.py", line 468, in create_methods_and_properties_from_stubs concrete_type._create_methods_and_properties( File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/torch/jit/_recursive.py", line 1004, in try_compile_fn return torch.jit.script(fn, _rcb=rcb) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/torch/jit/_script.py", line 1432, in script return _script_impl( ^^^^^^^^^^^^^ File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/torch/jit/_script.py", line 1204, in _script_impl fn = torch._C._jit_script_compile( ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ RuntimeError: python value of type 'float' cannot be used as a value. Perhaps it is a closed over global variable? If so, please consider passing it in as an argument or use a local varible instead.: File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/mace/modules/utils.py", line 411 num_graphs: int, ) -> torch.Tensor: mu = positions charges.unsqueeze(-1) / (1e-11 / c / e) # [N_atoms,3] ~ <--- HERE return scatter_sum( src=mu, index=batch.unsqueeze(-1), dim=0, dim_size=num_graphs 'compute_fixed_charge_dipole' is being compiled since it was called from 'EnergyDipolesMACE.forward' File "/home/lemessuriernb/miniconda3/envs/mace/lib/python3.12/site-packages/mace/modules/models.py", line 1035 dim_size=num_graphs, ) # [n_graphs,3] baseline = compute_fixed_charge_dipole(

            charges=data["charges"],
        positions=data["positions"],
        ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
        batch=data["batch"],
        ~~~~~~~~~~~~~~~~~~~~
        num_graphs=num_graphs,
        ~~~~~~~~~~~~~~~~~~~~~ <--- HERE
    )  # [n_graphs,3]
    total_dipole = total_dipole + baseline
ilyes319 commented 3 weeks ago

Hey,

It is not currently possible to use the EnergyDipole model in lammps. Why ASE is not sufficient for you?

lemessuriernb commented 2 weeks ago

Hi, I see. Is this a feature that may be added in the future? I will see if ASE has the functionality I need, but my initial interest in MACE was because it interfaced with LAMMPS. Which MACE models can be used with LAMMPS? Is EnergyDipole only usable with ASE? Or will it work with OpenMM at all? Thank you.

ilyes319 commented 2 weeks ago

The MACE and ScaleShiftMACE models are the only one with a LAMMPS interface. If you have scripts that run in LAMMPS I recommend you train a normal MACE force field, do your trajectory and then evaluate the DipoleMACE on the trajectory to get all the dipoles. It will be identical. It is not in our priorities at the moment.