> This page is for NVIDIA NIM for Batched Geometry Relaxation, version 1.1.0 (Latest) (default).
> For other versions, use one of these documentation indexes:
> - 1.1.0 (Latest) (default): https://docs.nvidia.com/nim/alchemi/alchemi-bgr/1.1.0/llms.txt
> - 1.0.0: https://docs.nvidia.com/nim/alchemi/alchemi-bgr/1.0.0/llms.txt

> For clean Markdown of any page, append .md to the page URL.
> For a complete documentation index, see https://docs.nvidia.com/nim/alchemi/llms.txt.
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# Release Notes

## September 30, 2026

## Release 1.1.0

### Summary

This maintenance release includes software updates, minor bug fixes, and documentation improvements for NVIDIA NIM for Batched Geometry Relaxation.

### 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.
* **Validation and readiness**: Improved input-size validation and service readiness behavior.
* **DFT-D3 configuration**: Corrected configuration handling and public environment variable names.
* **Runtime configuration**: Clarified custom-model deployment, startup configuration, and maximum optimization-step behavior.
* **Documentation**: Corrected and streamlined model setup, API, and example documentation.

## March 13, 2026

## Release 1.0.0

### Summary

This is the first release of NVIDIA NIM for Batched Geometry Relaxation.

### Features

The 1.0.0 release includes the following key features:

* **Multiple MLIP Models**: Support for MACE, AIMNet2 (with NSE variant), and TensorNet models.
* **Dynamic Batching**: Automatic batch size estimation optimized for available GPU memory.
* **GPU-accelerated FIRE2 Optimizer**: High-performance geometry optimization directly on GPU.
* **Cell Optimization**: Optional unit cell optimization with pressure tolerance constraints.
* **DFT-D3 Dispersion**: Optional DFT-D3(BJ) dispersion corrections for improved van der Waals interactions.
* **Per-request Parameters**: Override global optimization parameters on a per-request basis.
* **Active Masks**: Freeze specific atoms during optimization.

### Limitations

The following limitations apply to the 1.0.0 release:

* **External model weights**: You must provide AIMNet2 and TensorNet models externally by using a volume mount. Only MACE is downloaded automatically. For instructions, refer to [Custom Models](/nim/alchemi/alchemi-bgr/custom-models).
* **Fixed PBC mode**: Periodic boundary conditions (PBC) mode is fixed at container startup. You cannot mix periodic and non-periodic structures in the same container instance.
* **Memory constraints**: Very large structures can exceed GPU memory limits and result in an out-of-memory HTTP error. Use the `/v1/status` endpoint to check the `max_system_size` (maximum number of atoms per system) for your configuration.

#### Example: Checking the Maximum System Size

To view the constraints for your deployment, query the `/v1/status` endpoint:

```bash
curl -X GET http://localhost:8000/v1/status
```

For more details, refer to the [API Reference](/nim/alchemi/alchemi-bgr/api-reference).