Tutorials written by Christina Ertural (christina.ertural@bam.de).

Fitting potentials#

This tutorial will show you how to control the MLIP fit settings with the autoplex workflow. The choice of the correct fit setup and hyperparameter settings has a significant influence on the final result. Please note that the fitting might need nodes with very large memory requirements (1 TB) in some cases.

General settings#

There are two categories of fit settings that you can change. The first type concerns the general fit setup, that will affect the fit regardless of the chosen MLIP method, and e.g. changes database specific settings (like the split-up into training and test data). The other type of settings influences the MLIP specific setup like e.g. the choice of hyperparameters.

In case of the general settings, you can pass the MLIP model you want to use with the ml_models parameter list. You can set the maximum force threshold f_max for filtering the data (“distillation”) in the MLIP fit preprocess step. In principle, the distillation step can be turned off by passing "distillation": False in the fit_kwargs keyword arguments, but it is strongly advised to filter out too high force data points. The hyperparameters and further parameters can be passed in the make call (see below) or using fit_kwargs (or **{...}), like e.g. you can set the split_ratio to split the database up into a training and a test set, or adjust the number of processes num_processes_fit.

complete_flow = CompleteDFTvsMLBenchmarkWorkflow(
    ml_models=["GAP", "MACE"], ...,
).make(..., preprocessing_data=True,
    f_max=40.0,
    fit_kwargs={
        "split_ratio": 0.4,
        "num_processes_fit": 48,
    },
    ...  # put the other hyperparameter commands here as shown below
)

The MLIP model specific settings and hyperparameters setup varies from model to model and is demonstrated in the next sections.

ℹ️ Note that autoplex provides the most comprehensive features for GAP, and more features for the other models will follow in future versions.

GAP#

There are several overall settings for the GAP fit that will change the mode in which autoplex runs. When hyper_para_loop is set to True, autoplex wil automatically iterate through a set of several hyperparameters (atomwise_regularization_list, soap_delta_list and n_sparse_list) and repeat the GAP fit for each combination. More information on the atom-wise regularization parameter can be found in J. Chem. Phys. 153, 044104 (2020) and a comprehensive list GAP hyperparameters can be found in the QUIP/GAP user guide. The other keywords to change autoplex’s mode are glue_xml (use glue.xml core potential instead of 2b/3b terms), regularization (use a sigma regularization) and separated (repeat the GAP fit for the combined database and each separated subset). The parameter atom_wise_regularization can turn the atom-wise regularization on and off, atomwise_regularization_parameter is the value that shall be set and f_min is the lower bound cutoff of forces taken into account for the atom-wise regularization or otherwise be replaced by the f_min value. auto_delta let’s you decide if you want to pass a fixed delta value for the 2b, 3b and SOAP terms or let autoplex automatically determine a suitable delta value based on the database’s energies.

complete_flow = CompleteDFTvsMLBenchmarkWorkflow(
    ml_models=["GAP"], ...,
    hyper_para_loop=True, 
    atomwise_regularization_list=[0.01, 0.1], 
    soap_delta_list=[0.5, 1.0, 1.5], 
    n_sparse_list=[1000, 3000, 6000, 9000]
).make(..., 
    structure_list=[structure],
    mp_ids=["mpid"],
    benchmark_mp_ids=["mpid"],
    benchmark_structures=[structure],
    preprocessing_data=True,
    atom_wise_regularization=True, 
    atomwise_regularization_parameter=0.1, 
    f_min=0.01, 
    auto_delta=False,
    ...,
    **{...,
     "glue_xml": False,
     "regularization": False,
     "separated": False,
     "general": {"default_sigma": "{0.001 0.05 0.05 0.0}", {"two_body": True, "three_body": False,"soap": False},...},
     "twob": {"cutoff": 5.0,...},
     "threeb": {"cutoff": 3.25,...},
     "soap": {"delta": 1.0, "l_max": 12, "n_max": 10,...},
    }
)

autoplex provides a JSON dict file containing default GAP fit settings in autoplex/fitting/common/gap-defaults.json, that can be overwritten using the fit keyword arguments as demonstrated in the code snippet.

autoplex follows a certain convention for naming files and labelling the data (see autoplex/fitting/common/gap-defaults.json).

  "general": {
    "at_file": "train.extxyz",
    "energy_parameter_name": "REF_energy",
    "force_parameter_name": "REF_forces",
    "virial_parameter_name": "REF_virial",
    "gp_file": "gap_file.xml"
  },

You can either adapt to the autoplex conventions or change by passing your preferred names and label to the fit keyword arguments.

ACE#

For fitting and validating ACE potentials, one needs to install julia as autoplex relies on ACEpotentials.jl which support fitting of linear ACE. Currently no python package exists for the same.

complete_flow = CompleteDFTvsMLBenchmarkWorkflow(
    ml_models=["J-ACE"], ...,
).make(..., 
    structure_list=[structure],
    mp_ids=["mpid"],
    benchmark_mp_ids=["mpid"],
    benchmark_structures=[structure],
    preprocessing_data=True,
    order=3,
    totaldegree=6,
    cutoff=2.0,
    solver="BLR",
    ...)

The ACE fit hyperparameters can be passed in the make call with its distinct commands. Because there is no respective MLPhononMaker in atomate2 for J-ACE, the functionalities for autoplex are limited to the data generation and ML fit in this case.

Nequip#

The Nequip fit procedure can be controlled by fit hyperparameters in the make call.

complete_flow = CompleteDFTvsMLBenchmarkWorkflow(
    ml_models=["Nequip"], ...,
).make(...,
    structure_list=[structure],
    mp_ids=["mpid"],
    benchmark_mp_ids=["mpid"],
    benchmark_structures=[structure],
    preprocessing_data=True,
    r_max=4.0,
    num_layers=4,
    l_max=2,
    num_features=32,
    num_basis=8,
    invariant_layers=2,
    invariant_neurons=64,
    batch_size=5,
    learning_rate=0.005,
    max_epochs=10000,  
    default_dtype="float32",
    device="cuda",
    ...
)

M3GNet#

In a similar way, the M3GNet fit hyperparameters can be passed using make as well.

complete_flow = CompleteDFTvsMLBenchmarkWorkflow(
    ml_models=["M3GNet"], ...,
).make(...,
    structure_list=[structure],
    mp_ids=["mpid"],
    benchmark_mp_ids=["mpid"],
    benchmark_structures=[structure],
    preprocessing_data=True,
    cutoff=5.0,
    threebody_cutoff=4.0,
    batch_size=10,
    max_epochs=1000,
    include_stresses=True,
    hidden_dim=128,
    num_units=128,
    max_l=4,
    max_n=4,
    device="cuda",
    test_equal_to_val=True,
    ...,
    )

MACE#

Here again, you can pass the MACE fit hyperparameters to make.

complete_flow = CompleteDFTvsMLBenchmarkWorkflow(
    ml_models=["MACE"], ...,
).make(...,
    structure_list=[structure],
    mp_ids=["mpid"],
    benchmark_mp_ids=["mpid"],
    benchmark_structures=[structure],
    preprocessing_data=True,
    model="MACE",
    config_type_weights='{"Default":1.0}',
    hidden_irreps="128x0e + 128x1o",
    r_max=5.0,
    batch_size=10,
    max_num_epochs=1500,
    start_swa=1200,
    ema_decay=0.99,
    correlation=3,
    loss="huber",
    default_dtype="float32",
    device="cuda",
    ...
)

Example script for `autoplex` workflow using GAP to fit and benchmark a Si database#

The following code snippet will demonstrate, how you can submit an autoplex workflow for an automated SOAP-only GAP fit and DFT benchmark for a Si allotrope database. The GAP fit parameters are taken from J. Chem. Phys. 153, 044104 (2020). In this example we will also use hyper_para_loop=True to loop through a set of given GAP fit convergence parameter and hyperparameters set as provided by the lists atomwise_regularization_list, soap_delta_list and n_sparse_list. In this example script, we are using jobflow_remote to submit the jobs to a remote cluster.

from jobflow_remote import submit_flow
from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow
from mp_api.client import MPRester

mpr = MPRester(api_key='YOUR_MP_API_KEY')
struc_list = []
benchmark_structure_list = []
mpids = ["mp-149"]  # add all the Si structure mpids you are interested in
mpbenchmark = ["mp-149"]  # add all the Si structure mpids you are interested in
for mpid in mpids:
    struc = mpr.get_structure_by_material_id(mpid)
    struc_list.append(struc)
for mpbm in mpbenchmark:
    bm_struc = mpr.get_structure_by_material_id(mpbm)
    benchmark_structure_list.append(bm_struc)

autoplex_flow = CompleteDFTvsMLBenchmarkWorkflow(
    n_structures=50, symprec=0.1,
    volume_scale_factor_range=[0.95, 1.05], rattle_type=0, distort_type=0,
    hyper_para_loop=True, atomwise_regularization_list=[0.1, 0.01],
    soap_delta_list=[0.5], n_sparse_list=[7000, 8000, 9000]).make(
    structure_list=struc_list, mp_ids=mpids, benchmark_structures=benchmark_structure_list,
    benchmark_mp_ids=mpbenchmark, preprocessing_data=True,
    **{
        "split_ratio": 0.33,
        "regularization": False,
        "separated": True,
        "num_processes_fit": 48,
        "GAP": {"soap": {"delta": 1.0, "l_max": 12, "n_max": 10,
                         "atom_sigma": 0.5, "zeta": 4, "cutoff": 5.0,
                         "cutoff_transition_width": 1.0,
                         "central_weight": 1.0, "n_sparse": 9000, "f0": 0.0,
                         "covariance_type": "dot_product",
                         "sparse_method": "cur_points"},
                "general": {"two_body": False, "three_body": False, "soap": True,
                            "default_sigma": "{0.001 0.05 0.05 0.0}", "sparse_jitter": 1.0e-8, }}},
)

autoplex_flow.name = "autoplex_wf"

resources = {...}

print(submit_flow(autoplex_flow, worker="autoplex_worker", resources=resources, project="autoplex"))

Running a MLIP fit only#

The following script shows an example of how you can run a sole GAP fit with autoplex using run_locally from jobflow for the job management.

#!/usr/bin/env python

from jobflow import SETTINGS
from autoplex.fitting.common.flows import MLIPFitMaker
import os
from jobflow import run_locally

os.environ["OMP_NUM_THREADS"] = "48" 
os.environ["OPENBLAS_NUM_THREADS"] = "1" 

os.chdir("/path/to/destination/directory")
store = SETTINGS.JOB_STORE
# connect to the job store
store.connect()


fit_input_dict = {
        "mp-id": {  # put a mp-id or another kind of data marker here
            "rand_struc_dir": [[
                (
                    "/path/to/randomized/supercell/structure/calculation"
                ),
                (
                    "/path/to/randomized/supercell/structure/calculation"
                ),
            ]],
            "phonon_dir": [[
                (
                    "/path/to/phonopy/supercell/structure/calculation"
                ),
            ]],
            "phonon_data": [],
        },
        "isolated_atom": {"iso_atoms_dir": [[
                (
                    "/path/to/isolated/atom/calculation"
                ),
            ]]
        }
    }
    
    
mlip_fit = MLIPFitMaker(mlip_type="GAP", ...,).make(
        species_list=["Li", "Cl"],
        isolated_atoms_energy=[-0.28649227, -0.25638457],
        fit_input=fit_input_dict,
        pre_xyz_files=["vasp_ref.extxyz"],
        pre_database_dir="/path/to/pre_database",
        auto_delta = True,
        glue_xml = False,
        **{...}       
        )

run_locally(mlip_fit, create_folders=True, store=store)

Additional fit settings can again be passed using fit_kwargs or **{...}.

ℹ️ Note that in the current setup of autoplex, you need to pass a fit_input_dict to the MLIPFitMaker containing at least one entry for “rand_struc_dir”, “phonon_dir” and “isolated_atom” VASP calculations, otherwise the code will not finish successfully.

Fitting potentials

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