Calculators¶
Calculators evaluate range-separated models of non-bonded interactions. The most fundamental classes that provide the interface to compute these types of interactions are calculators, that take information on the periodic cell and the atom types and positions and computes interatomic potential-like terms.
Our calculator API follows the featomic API
and coding guidelines to promote usability and interoperability with existing workflows.
All calculators return the representations as a List of torch.Tensor.
We also provide a Metatensor Bindings interface, that use inputs and return outputs
compatible with the metatensor library.
Note
All calculators compute the potential, from which the “atomic” energies \(E_i\) can be determined by multiplying the potential \(V_i\) with the charges \(q_i\). The total electrostatic energy \(E\) is then the sum of all \(E_i\).