Codes

XIAO GROUP CODES:

See our Github site for relevant group codes:

• MatterGPT: Inverse Design of Solid-State Materials

  This code implements a decoder-only Transformer that learns SLICES-encoded crystal representations and conditional property embeddings to de novo generate novel inorganic materials with targeted energy above hull, band gaps, or multi-property objectives. MatterGPT Demo 🤗

• SLICES: Invertible, Invariant, and String-based Crystal Representation

  The Simplified Line-Input Crystal-Encoding System (SLICES) is the first invertible and invariant crystal representation tool. This software supports encoding crystal structures into SLICES strings and decoding SLICES strings into crystal structures. SLICES/CIF Convertor 🤗