Software

pyeCE

Multicomponent cluster expansions made easy

Implements the embedded cluster expansion (eCE) formalism as a PyTorch module, extending standard cluster expansions with trainable, chemistry-adapted site-basis functions. Supports the full workflow -- building a symmetry-adapted model, fitting a neural-network ECI with a ladder training scheme, and running Canonical and Semi-Grand Canonical Monte Carlo simulations -- through both a command-line interface and a Python API.