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DeePMD model artifacts for inference

Read this reference when the model is a training checkpoint, its extension is .pt2, or the correct backend/export path is unclear.

Identify the artifact

A suffix identifies a serialization/backend route, not necessarily a model family. In particular, both DPA3 and DPA4 training checkpoints use .pt. Never classify a .pt checkpoint from its filename alone. Inspect its stored model configuration when needed:

dp --pt show model.pt descriptor fitting-net type-map
Artifact Typical role Inference guidance
.pb TensorFlow frozen model Load with DeepPot or use dp test.
.pth Conventional PyTorch frozen model Load with DeepPot or use dp test.
.pt PyTorch training checkpoint Inspect before use. DPA4 supports eager Python evaluation and embedding extraction from a checkpoint; deployment normally uses a frozen artifact.
.pt2 DPA4/SeZM AOTInductor deployment archive Load with DeepPot, use dp test, or deploy to a compatible LAMMPS build.

Backend selection for inference is normally determined from the model artifact. Do not add a backend flag merely from the assumed model family.

DPA4/SeZM

DPA4/SeZM supports Python evaluation from its .pt checkpoint, but a .pt2 archive is the normal frozen deployment artifact. Freeze with:

dp --pt freeze -c model.ckpt.pt -o frozen_model

The command writes frozen_model.pt2 for a detected DPA4/SeZM checkpoint. Evaluate the archive with:

from deepmd.infer import DeepPot

model = DeepPot("frozen_model.pt2")
energy, force, virial = model.eval(coord, cell, atype)

For labeled data:

dp test -m frozen_model.pt2 -s /path/to/system -n 30

Check that atype follows the model type_map and that coordinates/cells use the units and shapes documented by DeepPot.

Descriptors and DPA4 embeddings

Generic descriptor evaluation remains available through eval_descriptor or:

dp eval-desc -m frozen_model.pt2 -s /path/to/system -o desc_output

DPA4 additionally exposes model embeddings from a training checkpoint:

dp embed -m model.ckpt.pt -s /path/to/system -o embedding.hdf5

Do not substitute a .pt2 archive in the documented dp embed checkpoint workflow without checking the installed command's support.

Validation

  • Confirm that the artifact exists and can be loaded in the target environment.
  • Inspect the stored descriptor when .pt could mean DPA3 or DPA4.
  • Confirm the type map before constructing atype.
  • Run a small finite energy/force/virial evaluation before a large batch.
  • Validate an exported .pt2 where it will be deployed; the suffix alone does not guarantee environment compatibility.

References