The invention discloses a
crystal material generation method and
system based on an energy band condition and a
space group symmetry constraint. The method comprises the following steps: obtaining
crystal structure data; calculating energy band data corresponding to the
crystal structure, performing
standardization processing on the energy band data, and generating a training
data set together with the
crystal structure data; performing feature compression on the energy band data, and generating an energy band condition implicit vector by using an
encoder; constructing a conditional autoregression generation model, and training an autoregression model by using the training
data set to obtain a trained model; jointly inputting an embedded vector of a
space group number and an energy band condition implicit vector into the trained model, generating an atom type, an atom fraction coordinate and a lattice parameter according to a Wyckoff alphabetic sequence, and generating a crystal
material structure; and through position selection of Wyckoff letters in a symmetric
mask constraint
generation process, a lattice parameter consistency
loss function optimization model is utilized, so that a predicted energy band of a crystal
material structure is matched with a target energy band.