Unified Model for Crystalline Material Generation
Astrid Klipfel Yaël Frégier Adlane Sayede Zied Bouraoui
One of the greatest challenges facing our society is the discovery of new
innovative crystal materials with specific properties. Recently, the problem of
generating crystal materials has received increasing attention, however, it
remains unclear to what extent, or in what way, we can develop generative
models that consider both the periodicity and equivalence geometric of crystal
structures. To alleviate this issue, we propose two unified models that act at
the same time on crystal lattice and atomic positions using periodic
equivariant architectures. Our models are capable to learn any arbitrary
crystal lattice deformation by lowering the total energy to reach thermodynamic
stability. Code and data are available at https://github.com/aklipf/GemsNet.