GDPy

GDPy builds MLIP-driven workflows for atomistic simulation using advanced and newly developed structure-exploration methods. It integrates sampling, dataset construction, and model training into adaptive workflows.

Scope

Focused systems, with an emphasis on heterogeneous catalysis:

• metal oxides

• supported clusters

• disorder and amorphous surfaces

• solid–liquid interfaces

Highlighted methods:

• molecular dynamics (accelerated dynamics and enhanced sampling)

• monte carlo (canonical, semi-grand canonical, and grand canonical)

• global optimisation (structures and reactions)

Get started

Install GDPy by following the installation guide, then choose a complete workflow from the quick examples. The potential provider overview lists the available classical, machine-learning, and electronic-structure interfaces.