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NOTICE

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+Orb v3 (conservative, infinite-neighbor, OMat-trained) — JAX re-export by CuspAI
+==================================================================================
+
+This artifact is a derivative work of orb_v3_conservative_inf_omat.
+
+Original work
+-------------
+Copyright 2024 Orbital Materials, Inc.
+Licensed under the Apache License, Version 2.0. See LICENSE for the full
+text. Upstream: https://github.com/orbital-materials/orb-models
+
+Modifications (Apache License 2.0, §4(b))
+-----------------------------------------
+CuspAI converted the upstream PyTorch reference implementation of
+orb_v3_conservative_inf_omat to a JAX computation graph using tojax
+(https://github.com/cusp-ai-oss/tojax). The model weights and architecture
+are unchanged, bit-for-bit, from the upstream release. Numerical agreement
+with the PyTorch reference was verified within rtol=1e-4, atol=1e-4 during
+export. The file format changed from the upstream .pt to a .zip containing
+a jax.export graph plus msgpack-encoded parameters.
+
+Attribution
+-----------
+Please cite Rhodes et al. (2025), arXiv:2504.06231, when using this
+checkpoint in research.

README.md

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+---
+license: apache-2.0
+library_name: kups
+tags:
+  - chemistry
+  - materials-science
+  - molecular-dynamics
+  - interatomic-potential
+  - mlff
+  - jax
+  - orb
+---
+
+# Orb v3 (conservative-inf-omat) — JAX build
+
+This repository hosts a JAX export of [Orb v3 conservative-inf-omat](https://github.com/orbital-materials/orb-models) for use with [kUPS](https://github.com/cusp-ai-oss/kups), a JAX-native molecular-simulation toolkit. The artefact is a self-contained `.zip` containing the serialized JAX computation graph, the original model parameters, and the minimal metadata needed to run inference.
+
+**Important:** this is a **re-export, not a retraining.** Weights and architecture are the originals released by Orbital Materials. CuspAI's only contribution is converting the PyTorch reference implementation to JAX via [tojax](https://github.com/cusp-ai-oss/tojax). Every scientific claim, citation, and credit belongs to the original authors.
+
+## Included model
+
+| File | Upstream | License | Paper |
+|------|----------|---------|-------|
+| `orb_v3_conservative_inf_omat.zip` (102 MB) | [Orb v3 conservative-inf-omat](https://github.com/orbital-materials/orb-models) | [Apache 2.0](LICENSE) | Rhodes et al. (2025), [arXiv:2504.06231](https://arxiv.org/abs/2504.06231) |
+
+Cutoff radius 6.0 Å. Schema: `AtomGraphInput` (positions, atomic numbers, cell, pbc, edge index, cell offsets, batch index, charge, spin).
+
+## Quick start
+
+```sh
+pip install kups[cuda]
+```
+
+```python
+from huggingface_hub import hf_hub_download
+from kups.potential.mliap.tojax import TojaxedMliap
+
+path = hf_hub_download(
+    repo_id="CuspAI/kUPS-orb-jax",
+    filename="orb_v3_conservative_inf_omat.zip",
+)
+model = TojaxedMliap.from_zip_file(path)
+```
+
+kUPS ships CLI wrappers that take a YAML config pointing at this zip:
+
+```sh
+kups_md_mlff --config md_orb.yaml
+```
+
+Example configs live in the kUPS [examples/](https://github.com/cusp-ai-oss/kups/tree/main/examples) directory.
+
+## What's in the `.zip`
+
+- `model.jax` — JAX computation graph, serialized via `jax.export`.
+- `params.msgpack` — parameters as a msgpack-encoded list of arrays.
+- `metadata.json` — cutoff radius and supported atomic numbers.
+- `dtypes.json` — input dtypes for `AtomGraphInput`.
+
+Exported with symbolic shapes (`--symbolic NSE`); accepts variable atom, system, and edge counts without recompilation.
+
+## Model details
+
+**Upstream:** [orbital-materials/orb-models](https://github.com/orbital-materials/orb-models) · **Checkpoint:** `orb_v3_conservative_inf_omat`
+
+Orb v3 is a non-equivariant graph network from Orbital Materials. The `conservative_inf_omat` variant computes forces and stresses by back-propagation through the energy (i.e. energy-conserving), uses unlimited neighbours per atom, and is trained on the OMat24 dataset (~55 M structures, modern VASP PBE54 pseudopotentials).
+
+**Original authors:** Benjamin Rhodes, Sander Vandenhaute, Vaidotas Šimkus, James Gin, Jonathan Godwin, Tim Duignan, Mark Neumann. Orbital Materials, Inc.
+
+**Intended use and limitations:** intended for inorganic materials at DFT (OMat24) accuracy. Confidence estimates are produced per-atom by the model. See the [upstream model cards](https://github.com/orbital-materials/orb-models#models) for authoritative guidance, including trade-offs between the `conservative`, `direct`, and `inf` variants.
+
+**Citation:**
+
+```bibtex
+@misc{rhodes2025orbv3,
+  title         = {Orb-v3: atomistic simulation at scale},
+  author        = {Rhodes, Benjamin and Vandenhaute, Sander and {\v S}imkus, Vaidotas
+                   and Gin, James and Godwin, Jonathan and Duignan, Tim and Neumann, Mark},
+  year          = {2025},
+  eprint        = {2504.06231},
+  archivePrefix = {arXiv},
+  primaryClass  = {cond-mat.mtrl-sci},
+}
+```
+
+## Export pipeline and reproducibility
+
+The archive was produced with the exporter in [tojax/examples/mlff/](https://github.com/cusp-ai-oss/tojax):
+
+```sh
+uv run python export_orb.py --output orb_v3_conservative_inf_omat.zip \
+    --model-name orb_v3_conservative_inf_omat --symbolic NSE
+```
+
+tojax's export harness verifies numerical agreement with the PyTorch reference (default tolerances `rtol=1e-4`, `atol=1e-4`) before saving the archive.
+
+## Changes from upstream
+
+- **File format.** PyTorch `.pt` → JAX-exported `.zip` (graph + msgpack params).
+- **Weights.** Unchanged, bit-for-bit, from the upstream checkpoint.
+- **Architecture.** Translated operation-for-operation; no approximations or substitutions.
+- **Numerics.** Verified within `rtol=1e-4, atol=1e-4` against the PyTorch reference during export.
+- **Cutoff and dtypes.** Preserved from upstream defaults (6.0 Å; float32 positions/cell/offsets, int64 indices, bool PBC).
+- **Symbolic shapes.** Exports accept variable numbers of atoms, systems, and edges without recompilation.
+
+## Attribution and license
+
+This model exists because of the work of Orbital Materials. CuspAI's only contribution is the JAX export — we trained nothing, changed no weights, and designed none of the architecture. Please cite Rhodes et al. (2025) when using this checkpoint in research.
+
+The file `orb_v3_conservative_inf_omat.zip` is distributed under the **Apache License, Version 2.0**; see [LICENSE](LICENSE) for the full text and [NOTICE](NOTICE) for attribution and the §4(b) modification statement. The kUPS / tojax tooling citations:
+
+```bibtex
+@software{kups2026,
+  author = {{CuspAI}},
+  title  = {kUPS},
+  year   = {2026},
+  url    = {https://github.com/cusp-ai-oss/kups},
+}
+
+@software{tojax2026,
+  author = {{CuspAI}},
+  title  = {tojax},
+  year   = {2026},
+  url    = {https://github.com/cusp-ai-oss/tojax},
+}
+```
+
+## Contact
+
+- Issues with the JAX export or with kUPS: [github.com/cusp-ai-oss/kups/issues](https://github.com/cusp-ai-oss/kups/issues)
+- Scientific questions about Orb: please direct to the upstream authors via [orbital-materials/orb-models](https://github.com/orbital-materials/orb-models).

orb_v3_conservative_inf_omat.zip

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