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基于模拟退火的晶体结构预测

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Oracle is a crystal structure prediction program based upon simulated annealing. It can utilize any combination of the following: * Extended Hückel * Electrostatic potential * Lennard-Jones potential * Hard sphere repulsion Oracle is based upon a family of C++ classes, the CrystalClasses. While this project uses the CrystalClasses for simulated annealing, they are easily adapted to other forms of optimization, such as genetic algorithms.

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Oracle

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