João Morado

Hi, How does one know what was the exact data set used to train ANI-2x? In the original ANI-2x paper, it is said that the training data set is composed...

This PR resolves issue #79.

Add ani-1xnr model

6

Hi, With the release of the reactive potential ANI-1xnr ([paper](https://www.nature.com/articles/s41557-023-01427-3) and [GitHub repository](https://github.com/atomistic-ml/ani-1xnr/)), I thought it would be beneficial to integrate this MLP into `torchani`, allowing other interfaces that rely...

Reader of Tinker files

6

Hi, Here is a draft PR of the class to load Tinker files discussed in #4735. The class is called `TinkerFiles`, and the constructor accepts a single `.xyz` file and...

Add internal handling of MACE model loading and update foundation models

2

This PR adds a function to internally handle the loading of MACE foundations models, reducing the dependency on the update timings of the upstream MACE repo. It also updates the...