PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds. - Hong Ding; Bharat Medasani; Wei Chen 043; Kristin A. Persson; Maciej Haranczyk; Mark Asta (Comput. Phys. Commun., 2015)

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators. - Danny Broberg; Bharat Medasani; Nils E. R. Zimmermann; Guodong Yu; Andrew Canning; Maciej Haranczyk; Mark Asta; Geoffroy Hautier (Comput. Phys. Commun., 2018)

Simulating short-range order in compositionally complex materials. - Alberto Ferrari; Fritz Körmann; Mark Asta; Jörg Neugebauer (Nat. Comput. Sci., 2023)

Accelerating Phase Field Simulations Through a Hybrid Adaptive Fourier Neural Operator with U-Net Backbone. - Christophe Bonneville; Nathan Bieberdorf; Arun Hegde; Mark Asta; Habib N. Najm; Laurent Capolungo; Cosmin Safta (CoRR, 2024)

MP-ALOE: An r2SCAN dataset for universal machine learning interatomic potentials. - Matthew C. Kuner; Aaron D. Kaplan; Kristin A. Persson; Mark Asta; Daryl C. Chrzan (CoRR, 2025)