Process Request | NVIDIA Alchemi NIMs

curl -X POST /v1/infer \
     -H "Content-Type: application/json" \
     -d '{
  "atoms": [
    {
      "coord": [
        0,
        0,
        0,
        1.42,
        0,
        0,
        0.71,
        1.23,
        0,
        2.13,
        1.23,
        0
      ],
      "numbers": [
        6,
        6,
        6,
        6
      ]
    }
  ]
}'

{
  "atoms": [
    {
      "coord": [
        0,
        0,
        0,
        1.421,
        0,
        0,
        0.7105,
        1.2312,
        0,
        2.1315,
        1.2312,
        0
      ],
      "numbers": [
        6,
        6,
        6,
        6
      ],
      "converged": true,
      "optimizer_nsteps": 42,
      "energy": -36.847,
      "forces": [
        0.0012,
        -0.0008,
        0.0001,
        -0.0011,
        0.0009,
        0.0001,
        0.001,
        -0.0007,
        0.0001,
        -0.0011,
        0.0006,
        0.0001
      ],
      "charge": 0,
      "mult": 1,
      "cell": [
        4.26,
        0,
        0,
        0,
        4.92,
        0,
        0,
        0,
        20
      ],
      "pbc": [
        true,
        true,
        false
      ],
      "structure_id": "graphene_unit_cell_001",
      "active_mask": [
        true,
        true,
        true,
        true
      ],
      "stress": [
        -0.0023,
        -0.0021,
        -0.0001,
        0,
        0,
        0.0001
      ],
      "charges": [
        -0.012,
        -0.011,
        -0.013,
        -0.01
      ]
    }
  ],
  "info": "Geometry relaxation completed successfully using MACE-MP-0 model with FIRE2 optimizer.",
  "status": "Success"
}

Perform batched geometry relaxation using MLIP models and FIRE2 optimizer.

Request

This endpoint expects an object.

atomslist of objectsRequired

List of atomic structures to optimize.

infostring or nullOptional

opttoldouble or nullOptional

Per-request force tolerance for geometry optimization in eV/Å. Overrides global config.

opttol_pressuredouble or nullOptional

Per-request pressure tolerance for cell optimization in kBar. Overrides global config.

celloptboolean or nullOptional

Per-request cell optimization flag. Overrides global config.

Response

Successful Response

atomslist of objects

List of optimized atomic structures.

infostring or nullOptional

statusstringOptionalDefaults to Success

Errors

422

Unprocessable Entity Error

503

Service Unavailable Error