Process Request | NVIDIA Alchemi NIMs

curl -X POST /v1/infer \
     -H "Content-Type: application/json" \
     -d '{
  "atoms": {
    "coord": [
      0,
      0,
      0,
      0.96,
      0,
      0,
      -0.24,
      0.93,
      0
    ],
    "numbers": [
      8,
      1,
      1
    ]
  }
}'

{
  "trajectory": [
    {
      "coord": [
        0.012,
        0.003,
        -0.001,
        0.971,
        0.008,
        0.002,
        -0.231,
        0.941,
        0.001
      ],
      "velocity": [
        0.0023,
        -0.0011,
        0.0005,
        -0.0018,
        0.0009,
        -0.0003,
        0.0014,
        -0.0007,
        0.0002
      ],
      "energy": -2079.843,
      "mass": [
        15.999,
        1.008,
        1.008
      ],
      "istep": 100,
      "md_time": 0.1,
      "cell": [
        15,
        0,
        0,
        0,
        15,
        0,
        0,
        0,
        15
      ],
      "stress": [
        -0.0012,
        0.0001,
        0,
        0.0001,
        -0.0011,
        0,
        0,
        0,
        -0.0013
      ],
      "charges": [
        -0.834,
        0.417,
        0.417
      ]
    }
  ],
  "config": {
    "temperature": 300,
    "dt": 1,
    "nvt": true,
    "friction": 1,
    "npt": false,
    "pressure": 0,
    "barostat_anisotropic": false,
    "barostat_every": 25,
    "barostat_prob_shear": 0.5,
    "barostat_shear_max": 0.01,
    "barostat_diag_max": 0.01,
    "barostat_log_scale_max": 0.001,
    "md_time": 0.1,
    "md_time_max": 10,
    "save_interval": 100,
    "istep": 100,
    "efield": [
      0,
      0,
      0
    ]
  },
  "status": "Success",
  "info": "water molecule NVT simulation at 300K"
}

Run molecular dynamics simulation using MLIP models.

Request

This endpoint expects an object.

atomsobjectRequired

Initial atomic structure for MD simulation.

configobject or nullOptional

MD simulation configuration. Uses defaults if not provided.

infostring or nullOptional

Optional metadata to echo back in response.

Response

Successful Response

trajectorylist of objects or nullOptional

List of trajectory snapshots from the MD simulation.

configobject or nullOptional

MD configuration with updated istep and md_time reflecting final state.

statusstringOptionalDefaults to Success

Status message or error description.

infostring or nullOptional

Echoed metadata from request.

Errors

422

Unprocessable Entity Error

503

Service Unavailable Error