benchmarking 1crystal structure prediction 1evolutionary algorithms 1global optimization 1machine learning potentials 1
From the 1 of 2 linked papers with an AI index.
2 papers
cond-mat.mtrl-sci2026
Performance of universal machine learning potentials in global optimization of inorganic crystal structures
Edan T. Marcial, Laxman Chaudhary, Olesya Gorbunova +1
The paper benchmarks twelve pretrained universal machine learning potentials by using them in unconstrained evolutionary searches to predict ground-state inorganic crystal structur…
cond-mat.supr-con2024
Stability-superconductivity map for compressed Na-intercalated graphite
Shashi B. Mishra, Edan T. Marcial, Suryakanti Debata +2
A recent ab initio investigation of Na-C binary compounds under moderate pressures has uncovered a possible stable NaC superconductor with an estimated critical temperature up…