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Molecular Dynamics, One API Away.

DPAstra = DPA + astra (“stars”).
DPA-native. API-first. Built for frontier MLIPs.

Run Molecular Dynamics Through an LLM-Style API

The destination: interact from a local Python notebook, run molecular dynamics with 10M+ atoms in the cloud, and stream live thermodynamics and trajectory previews—all through one API.

LLM APIs let researchers call frontier models without operating the inference stack. DPAstra applies the same abstraction to stateful molecular dynamics: scientists declare a potential, atoms, and a simulation protocol; qualified workers own the accelerator runtime and the complete MD session.

DPAstra is an independent API-first layer built to serve DPA models and other frontier MLIPs, designed around DeePMD-kit execution interfaces and the open DeepModeling ecosystem.

Install

Research Preview. The default PyPI install contains the client SDK only. For source development and local execution, see the development guide.

pip install dpastra

Models

The API model ID is a human-readable catalog alias, not an authentication credential. Users submit that ID; the service resolves it to one exact immutable model revision before the run is persisted. Advanced callers can optionally assert model_revision, while the ordinary model list and submission path stay digest-free. Catalog IDs may change before the first public release. — means no DPAstra-qualified entry.

[!WARNING] Research Preview. The API and qualified model catalog may change before the first public release. A deployment provider supplies the HTTPS base URL, API key, and models available to each user. Model availability is not proof of scientific accuracy or production convergence for a particular system.

_{Scale note: 10M+ atom cloud MD depends on future qualified LAMMPS/Kokkos and multi-GPU fleet backends; it is not a current validated capability.}

Use

Ask your deployment provider for the HTTPS base URL and API key, replace the placeholders below, and run the packaged demo without editing any source code:

export DPASTRA_BASE_URL="https://your-deployment.example"
export DPASTRA_API_KEY="replace-with-your-api-key"
pip install 'dpastra[watch]'
python -m dpastra.demo

The demo submits a 13-atom nonperiodic Cu cluster to omat24-dpa4c-nano, gives it Maxwell-Boltzmann velocities at 800 K, and runs 300 Langevin steps with a 1 fs timestep. It watches the live run and downloads the authoritative trajectory after success. DPAstra freezes the resolved exact model revision in the durable run record; streamed frames remain previews.

Documentation

• MD parameters — constant-temperature setup, timestep, velocities, constraints, cadence, and planned LAMMPS mappings.
• Watch a run — terminal and notebook previews, with the authoritative trajectory downloaded after completion.
• Development guide — current source setup and local execution.
• Scientific contract — units, ensembles, cadence, and supported boundaries.
• Architecture — control plane, workers, sessions, and artifacts.
• Product plan — evidence-gated development direction.

DPAstra is an independent Research Preview, not an official DeepModeling project. It is licensed under the Apache License 2.0.