Release 1.1.0
Summary
This maintenance release includes software updates, minor bug fixes, and documentation improvements for NVIDIA NIM for Batched Molecular Dynamics.
Updates
- Model loading and configuration: Updated support for MACE-MP, AIMNet2 v2-format checkpoints, and TensorNet 2025.2 models.
- Periodic boundary conditions: Improved periodic and non-periodic configuration handling, including AIMNet2 operation in both modes.
- Trajectory output: Added atomic masses to molecular dynamics trajectory snapshots.
- DFT-D3 configuration: Corrected configuration handling and public environment variable names.
- Validation and readiness: Improved request validation and service readiness behavior.
- Documentation: Corrected and streamlined model setup, API, trajectory-analysis, and example documentation.
Release 1.0.0
Summary
This is the first release of NVIDIA NIM for Batched 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
istepandmd_timeparameters. - Electric Field Support: External electric field application for AIMNet2 models.
- Flexible Barostat: Isotropic and anisotropic cell shape changes for NPT.
- Configurable Output: Adjustable
save_intervalfor trajectory snapshot frequency.