💻 Code (pip installable): github.com/ExeQuantCode...

Key points:

• Automates interface structure prediction via Python or Fortran library
• Works with ASE & any self-consistent energy calculator (i.e. DFT or MLIP)

• Uses physics-informed descriptors

• Active learning to refine predictions over time

• Marked improvement over random structure search

Find out more about plasma: en.wikipedia.org/wiki/Plasma_...

Find out more about liquid crystals: en.wikipedia.org/wiki/Liquid_...

Find out more about the states of matter: en.wikipedia.org/wiki/State_o...

Find out more about the smallest length: en.wikipedia.org/wiki/Planck_...

Find out more about quasicrystals: en.wikipedia.org/wiki/Quasicr...

Find out more about the Big Bang: en.wikipedia.org/wiki/Big_Bang

Find out more about atomism: en.wikipedia.org/wiki/Atomism

Find out more about monism: en.wikipedia.org/wiki/Monism

Find out more about negative temperatures: en.wikipedia.org/wiki/Negativ...

Find out more about phlogiston: en.wikipedia.org/wiki/Phlogis...

Find out more about the fictitious N-rays: en.wikipedia.org/wiki/N-ray