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Release Notes#

Release 1.0.0#

Summary#

This is the first release of NVIDIA NIM for Batch Molecular Dynamics.

Features#

  • Multiple MLIP Models: Support for MACE, AIMNet2 (including NSE variant), and TensorNet models.

  • Multiple Ensembles: NVE (microcanonical), NVT (Langevin thermostat), and NPT (Monte Carlo barostat) ensembles.

  • Trajectory Output: Returns complete trajectory with positions, velocities, energies, and optionally stress tensors.

  • Restart Capability: Seamless restart from any saved state using the istep and md_time parameters.

  • Electric Field Support: External electric field application for AIMNet2 models.

  • Flexible Barostat: Isotropic and anisotropic cell shape changes for NPT.

  • Configurable Output: Adjustable save_interval for trajectory snapshot frequency.

Limitations#

  • The MACE-MP-0b2-Large model automatically downloads using an NGC API key. You must provide AIMNet2 and TensorNet models externally using a volume mount.

  • Periodic boundary conditions (PBC) mode is fixed at container startup. You cannot mix periodic and non-periodic structures in the same container instance.

  • Each request processes a single structure. For high-throughput screening of many structures, use the Batched Geometry Relaxation (BGR) NIM.

  • Very large structures can exceed GPU memory limits. Use the /v1/status endpoint to check max_system_size for your configuration.

  • Electric field (efield) is only supported for AIMNet2 models.