000133072 001__ 133072
000133072 005__ 20250923084413.0
000133072 0247_ $$2doi$$a10.1016/j.cpc.2023.109065
000133072 0248_ $$2sideral$$a137812
000133072 037__ $$aART-2024-137812
000133072 041__ $$aeng
000133072 100__ $$aWanzenböck, Ralf
000133072 245__ $$aClinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches
000133072 260__ $$c2024
000133072 5060_ $$aAccess copy available to the general public$$fUnrestricted
000133072 5203_ $$aClinamen2 is a versatile functional-style Python implementation of the covariance matrix adaptation evolution strategy (CMA-ES) utilizing Cholesky decomposition. On top of a problem-agnostic core algorithm, the software package offers a suite of utilities and library code enabling applications to important atomistic structure searches. Features include massively distributed computation and the BI-Population restart scheme. This article details the general code structure and introduces examples that illustrate some relevant applications for the materials science and chemistry worlds, including interfacing to density-functional-theory codes and machine-learned surrogate models. The functional design renders the code modular and adaptable, and makes the creation of interfaces to other atomistic software straightforward.
000133072 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc-nd$$uhttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
000133072 590__ $$a3.4$$b2024
000133072 592__ $$a1.946$$b2024
000133072 591__ $$aPHYSICS, MATHEMATICAL$$b4 / 61 = 0.066$$c2024$$dQ1$$eT1
000133072 593__ $$aPhysics and Astronomy (miscellaneous)$$c2024$$dQ1
000133072 591__ $$aCOMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS$$b74 / 175 = 0.423$$c2024$$dQ2$$eT2
000133072 593__ $$aHardware and Architecture$$c2024$$dQ1
000133072 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000133072 700__ $$aBuchner, Florian
000133072 700__ $$aKovács, Péter
000133072 700__ $$aMadsen, Georg K.H.
000133072 700__ $$0(orcid)0000-0003-0971-1098$$aCarrete, Jesús
000133072 773__ $$g297 (2024), 109065 [8 pp.]$$pComput. phys. commun.$$tCOMPUTER PHYSICS COMMUNICATIONS$$x0010-4655
000133072 8564_ $$s1188925$$uhttps://zaguan.unizar.es/record/133072/files/texto_completo.pdf$$yVersión publicada
000133072 8564_ $$s2313951$$uhttps://zaguan.unizar.es/record/133072/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000133072 909CO $$ooai:zaguan.unizar.es:133072$$particulos$$pdriver
000133072 951__ $$a2025-09-22-14:31:23
000133072 980__ $$aARTICLE