4 papers
Calculations of the Krypton Phase Diagram and Novel Plasticity
Marcin Kirsz, Asuka Iwasaki, Graeme John Ackland
The phase diagram for Kr, as represented by the Tadah! two-body potential is shown to have face-centred cubic (fcc), hexahonal close packed (hcp), and body centred cubic (bcc) regi…
Frustrated supermolecules: the high-pressure phases of crystalline methane
Marcin Kirsz, Miguel Martinez-Canales, Ayobami D. Daramola +3
Methane is the simplest hydrocarbon, yet it exhibits an extraordinarily complicated series of crystal phases. Notably, the non-plastic phases have large unit cells with nearly, but…
Tadah! A Swiss Army Knife for Developing and Deployment of Machine Learning Interatomic Potentials
M. Kirsz, A. Daramola, A. Hermann +2
The Tadah! code provides a versatile platform for developing and optimizing Machine Learning Interatomic Potentials (MLIPs). By integrating composite descriptors, it allows for a n…
Understanding solid nitrogen through machine learning simulation
Marcin Kirsz, Ciprian G. Pruteanu, Peter I. C. Cooke +1
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of . The potential is trained only on high qual…