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Updated: Jun 4, 2026

Discovery and Synthesis Optimization of Isoreticular Al(III) Phosphonate-Based Metal-Organic Framework Compounds Using High-Throughput Methods
Published on: October 6, 2023
Boosting theoretical zeolitic framework generation for the determination of new materials structures using GPU
Laurent A Baumes1, Frederic Kruger, Santiago Jimenez
1Insituto de Tecnologia Quimica, UPV-CSIC, Valencia Spain. baumesl@itq.upv.es
Abstract:
Evolutionary algorithms have proved to be efficient for solving complicated optimization problems. On the other hand, the many-core architecture in graphical cards "General Purpose Graphic Processing Unit" (GPGPU) offers one of the most attractive cost/performance ratio. Using such hardware, the manuscript shows how an efficiently implemented genetic algorithm with a simple fitness function allows boosting the determination of zeolite structures. A case study is presented.

