XTalNet

XTalNet predicts candidate crystal structures directly from a powder X-ray diffraction pattern, so you can propose which solid forms a compound may adopt. Reach for it during solid-form and formulation risk assessment, when you have PXRD data and want to explore the polymorphs behind it. It pairs naturally with PyWPEM and OpXRD, which simulate and identify the diffraction patterns those predicted structures produce. See the Materials & Crystals overview for where this fits.

XtalNet is the first equivariant deep generative model for end-to-end crystal structure prediction from Powder X-ray Diffraction (PXRD) data. Published in Advanced Science (2025), it can generate complex organic structures with up to 400 atoms in the unit cell.

Citations

Lai Q, Xu F, Yao L, Gao Z, Liu S, Wang H, Lu S, He D, Wang L, Zhang L, Wang C, Ke G. End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction. Advanced Science. 2025 Feb;12(8):2410722. doi: 10.1002/advs.202410722

Key architecture

• Contrastive PXRD-Crystal Pretraining (CPCP): Aligns PXRD space with crystal structure space
• Conditional Crystal Structure Generation (CCSG): Diffusion-based structure generation guided by PXRD patterns
• Equivariant GNN: Extracts crystal structure features while maintaining geometric symmetry

Performance

• 90.2% Match Rate (top-10) on hMOF-100 dataset
• 79% Match Rate (top-10) on hMOF-400 dataset
• Works for both organic and inorganic crystal systems

.bloom* exposes two XtalNet tools. xtalnet_csp_predict generates candidate crystal structures for a compound (from a SMILES string, or by matching an experimental PXRD pattern) — up to 400 atoms in the unit cell. xtalnet_polymorph_predict builds on that to screen for stable and metastable polymorphs, including co-crystals with a specified coformer. Both submit a GPU job and return CIF structures plus energy/stability data; use the linked guides to prepare PXRD or SMILES inputs and interpret the results.

Chat Usage

Example Prompts

• "Predict crystal structure forms for ritonavir"
• "Run XtalNet polymorph screening on this compound, including co-crystal candidates with nicotinamide"
• "Match this experimental PXRD pattern against candidate crystal structures for aspirin"
• "Which polymorph of this compound is thermodynamically stable at room temperature?"

Workflow Chaining

• Feeds into: PyWPEM (simulate the diffraction pattern for a predicted structure), formulation assessment
• Accepts from: PubChem (SMILES/formula), uploaded PXRD data

FAQ

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