Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches
Wanzenböck, Ralf ; Buchner, Florian ; Kovács, Péter ; Madsen, Georg K.H. ; Carrete, Jesús
Resumen: Clinamen2 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.
Idioma: Inglés
DOI: 10.1016/j.cpc.2023.109065
Año: 2024
Publicado en: COMPUTER PHYSICS COMMUNICATIONS 297 (2024), 109065 [8 pp.]
ISSN: 0010-4655
Factor impacto JCR: 3.4 (2024)
Categ. JCR: PHYSICS, MATHEMATICAL rank: 4 / 61 = 0.066 (2024) - Q1 - T1
Categ. JCR: COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS rank: 74 / 175 = 0.423 (2024) - Q2 - T2
Factor impacto SCIMAGO: 1.946 - Physics and Astronomy (miscellaneous) (Q1) - Hardware and Architecture (Q1)
Tipo y forma: Article (Published version)
You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not use the material for commercial purposes. If you remix, transform, or build upon the material, you may not distribute the modified material.
Exportado de SIDERAL (2025-09-22-14:31:23)
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Idioma: Inglés
DOI: 10.1016/j.cpc.2023.109065
Año: 2024
Publicado en: COMPUTER PHYSICS COMMUNICATIONS 297 (2024), 109065 [8 pp.]
ISSN: 0010-4655
Factor impacto JCR: 3.4 (2024)
Categ. JCR: PHYSICS, MATHEMATICAL rank: 4 / 61 = 0.066 (2024) - Q1 - T1
Categ. JCR: COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS rank: 74 / 175 = 0.423 (2024) - Q2 - T2
Factor impacto SCIMAGO: 1.946 - Physics and Astronomy (miscellaneous) (Q1) - Hardware and Architecture (Q1)
Tipo y forma: Article (Published version)
You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not use the material for commercial purposes. If you remix, transform, or build upon the material, you may not distribute the modified material. Exportado de SIDERAL (2025-09-22-14:31:23)
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Record created 2024-03-22, last modified 2025-09-23