CrystalREPA closes the representation gap between crystal generators and universal MLIPs via contrastive alignment, yielding more stable and valid generated crystals while revealing that MLIP teacher quality is better predicted by representation distinguishability than by leaderboard accuracy.
Compressing local atomic neighbourhood descriptors.npj Computational Materials, 8(1):166
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CrystalREPA: Transferring Physical Priors from Universal MLIPs to Crystal Generative Models
CrystalREPA closes the representation gap between crystal generators and universal MLIPs via contrastive alignment, yielding more stable and valid generated crystals while revealing that MLIP teacher quality is better predicted by representation distinguishability than by leaderboard accuracy.