Orb-models

Latest version: v4.1.0

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0.4.1

What's Changed
* apache-2 license by DeNeutoy in https://github.com/orbital-materials/orb-models/pull/31
* moved weights to s3 by Arthurhussey in https://github.com/orbital-materials/orb-models/pull/38
* Fix `ase_atoms_to_atom_graphs` not respecting given flag for graph computation and add device parameter to graph computation functions. by nimashoghi in https://github.com/orbital-materials/orb-models/pull/35
* Wrap by default by benrhodes26 in https://github.com/orbital-materials/orb-models/pull/41
* Pass device in calculator by benrhodes26 in https://github.com/orbital-materials/orb-models/pull/42
* Relax numpy and torch constraints by benrhodes26 in https://github.com/orbital-materials/orb-models/pull/40

New Contributors
* nimashoghi made their first contribution in https://github.com/orbital-materials/orb-models/pull/35

**Full Changelog**: https://github.com/orbital-materials/orb-models/compare/v0.4.0...v0.4.1

0.4.0

What's Changed

**Oct 2024**: We have released a new version of the models, `orb-v2`. This version has 2 major changes:
- v2 models use a smoothed cosine distance cutoff for the attention mechanism. This is a more physically motivated cutoff that is better suited for MPNNs.
- The force predictions now have net zero forces, meaning they are much more stable for MD simulations.
- The models are generally more accurate (Increase in 2-3% on the matbench discovery dataset).


Relevant PRs
* Orb v2 models by DeNeutoy in https://github.com/orbital-materials/orb-models/pull/27
* Finetuning improvements by benrhodes26 in https://github.com/orbital-materials/orb-models/pull/29
* Add net torque removal by DeNeutoy in https://github.com/orbital-materials/orb-models/pull/30


**Full Changelog**: https://github.com/orbital-materials/orb-models/compare/v0.3.2...v0.4.0

0.3.2

What's Changed
* Fix device issue by benrhodes26 in https://github.com/orbital-materials/orb-models/pull/17
* Finetune script by zhiyil1230 in https://github.com/orbital-materials/orb-models/pull/13


**Full Changelog**: https://github.com/orbital-materials/orb-models/compare/v0.3.1...v0.3.2

0.3.1

What's Changed
* Use correct device, precision and inference mode by benrhodes26 in https://github.com/orbital-materials/orb-models/pull/4
* updated the logo, license info address and added discord link by Arthurhussey in https://github.com/orbital-materials/orb-models/pull/2
* added code owners file by Arthurhussey in https://github.com/orbital-materials/orb-models/pull/6
* Fixes on device inconistency, brute_force featurization etc. by zhiyil1230 in https://github.com/orbital-materials/orb-models/pull/8
* Small clarifications to readme by benrhodes26 in https://github.com/orbital-materials/orb-models/pull/9
* made package version dyanmic by Arthurhussey in https://github.com/orbital-materials/orb-models/pull/12
* used tag name not release name by Arthurhussey in https://github.com/orbital-materials/orb-models/pull/16

New Contributors
* benrhodes26 made their first contribution in https://github.com/orbital-materials/orb-models/pull/4
* Arthurhussey made their first contribution in https://github.com/orbital-materials/orb-models/pull/2
* zhiyil1230 made their first contribution in https://github.com/orbital-materials/orb-models/pull/8

**Full Changelog**: https://github.com/orbital-materials/orb-models/compare/v0.3...v0.3.1

0.3

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