TorchANI 2.6
This release constitutes an overhaul of the library, making it more modular and performant. There are a few backwards incompatible code changes, but most code will run with no changes.
Please consult the documentation for a comprehensive overview of the changes and new features, which include:
- Adding arbitrary analytic potentials to models
- Built in implementations of DFT-D3, GFN2-xTB repulsion, and other potentials
- Flexible model constructor for experimenting with different NN architectures
- Customizable AEV terms and cutoff functions
- Modular neighborlists for use with any model, including an accelerated
$O(N)$ cell list and a Verlet list. - Improved defaults of all models that make the PES smoother and better representative of the atomization limit
-
torchani.datasets, to manipulate, create, and pre-batch ANI datasets - Optimized CUAEV extension
- Optimized ensemble inference with BmmEnsemble
- Parallel calculations over elements using MultiNetParallel (MNP)