Material generation apparatus and material generation method

A material generation method comprising:

• generating a current generation crystal structure set of an inorganic material by user definition or random generation at a time of start according to control of a genetic algorithm;
• generating a crystal structure of a new neighborhood set by a mutation operation of a crystal structure and a crossing-over operation of a crystal structure from the current generation crystal structure set;
• performing structural relaxation calculation on each crystal structure of the neighborhood set;
• calculating a feature amount with respect to each crystal structure after the structural relaxation calculation;
• calculating a predictive value of an objective function by inputting the calculated feature amount to a regression model;
• performing selection and weeding out of a crystal structure based on the predictive value of the objective function;
• repeating a loop from the generating of the crystal structure of the neighborhood set to the performing of the selection and weeding out of the crystal structure predetermined number of times;
• observing an objective function value by first-principle calculation or with reference to experimental data with respect to a crystal structure set;
• updating a regression model based on a result of observing the objective function value;
• and
• determining whether to end or continue processing by determining whether the result of observing the objective function value satisfies a predetermined condition.