These models are substantially better for all use cases, so we have removed the v1 models from the new orb-models package. To load the v1 models, plea

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2025-01-09 17:30:03

These models are substantially better for all use cases, so we have removed the v1 models from the new orb-models package. To load the v1 models, please install the v0.3.2 version of orb-models.

We provide several pretrained models that can be used to calculate energies, forces & stresses of atomic systems. All models are provided in the orb_models.forcefield.pretrained module.

Note: These examples are designed to run on the main branch of orb-models. If you are using a pip installed version of orb-models, you may want to look at the corresponding README.md from that tag.

You can use this calculator with any ASE calculator-compatible code. For example, you can use it to perform a geometry optimization:

After the model is finetuned, checkpoints will, by default, be saved to the ckpts folder in the directory you ran the finetuning script from.

If you have an interesting use case or benchmark for an Orb model, please let us know! We are happy to work with the community to make these models useful for as many applications as possible.