Prepare SMILES, PXRD patterns, and analysis parameters for XTalNet crystal structure prediction and polymorph screening.

You provide either a SMILES string (de novo prediction) or an experimental PXRD pattern plus the compound's formula (matching against candidates), then pick an analysis type. That choice is what most affects the result, since it sets how many candidate structures are generated and whether a full polymorph screen runs.

Webapp input methods

The .bloom* webapp provides a comprehensive interface for XtalNet crystal structure prediction from a SMILES string or PXRD data.

Analysis type selection

Analysis Type	Description
Crystal Structure Prediction	Predict crystalline structures from a SMILES string, or match candidates against PXRD data
Polymorph Screening	Comprehensive polymorph analysis — 10-50 candidates, default 25

PXRD data input

Upload options

Upload PXRD File: Upload .csv, .txt, or .dat files with angle,intensity pairs
Load Example: Select from curated example datasets

File format

PXRD files should contain angle (2θ) and intensity pairs:

Comma, semicolon, or whitespace separated
Lines starting with # or // are treated as comments
Format: angle,intensity (e.g., 10.5,120)

Data preview

After upload, the tool shows:

Filename and data point count
First 10 data points preview
Success/error status

Compound information

Provide a SMILES string for de novo prediction, or PXRD data plus a formula for experimental matching — one of the two is required.

Parameter	Required	Description
SMILES String	Required for de novo CSP (or use PXRD data instead)	SMILES of the molecule, e.g. `"CC(=O)Oc1ccccc1C(=O)O"`
Compound Formula	Required when matching against PXRD data	Chemical formula (e.g., `C15H12N2O`)
Compound Name	No	Descriptive name for tracking
Coformer SMILES	No (polymorph mode only)	SMILES of a coformer for co-crystal prediction, e.g. nicotinamide, saccharin, fumaric acid

Webapp parameters

Analysis parameters — Crystal Structure Prediction mode (`xtalnet_csp_predict`)

Parameter	Range	Default	Description
Analysis Level	basic/standard/comprehensive	standard	Depth of analysis
Number of Candidates	1-50	10	Crystal structures to generate
Sampling Temperature	0.1-2.0	1.0	Randomness in generation
Min Confidence Threshold	0-1	0.5	Filter uncertain predictions

Analysis parameters — Polymorph Screening mode (`xtalnet_polymorph_predict`)

Parameter	Range	Default	Description
Search Depth	quick/standard/thorough	standard	`thorough` for late-stage candidates, `quick` for early screening
Number of Candidates	10-50	25	Polymorph candidates to generate
Sampling Temperature	0.1-2.0	1.0	Randomness in structure generation
Stability Ranking Temperature	100-500 K	298 K	Temperature used to rank polymorph stability — use 310 K for body temperature
Polymorph Similarity Threshold	0.5-0.99	0.85	Similarity threshold for treating two candidates as distinct polymorphs
Min Confidence Threshold	0-1	0.5	Filter uncertain predictions

Crystal system preference (optional, both modes)

Select to constrain predictions:

Cubic, Tetragonal, Orthorhombic
Hexagonal, Trigonal
Monoclinic, Triclinic

Target application (both modes)

Polymorph Screening
Formulation Development
Stability Assessment
Materials Characterization

Analysis options

Option	CSP default	Polymorph default	Description
Include Polymorph Analysis	Enabled	-- (CSP mode only)	Add a polymorph screening pass on top of CSP
Include Pharmaceutical Properties	Disabled	Enabled	Assess drug formulation relevance
Include Stability Ranking	Enabled	Enabled	Rank candidates thermodynamically
Include Metastable Forms	-- (polymorph mode only)	Enabled	Include metastable, not just the most stable, forms

Advanced parameters (accordion)

Additional parameters typically left at defaults:

Min Atoms per Unit Cell (default: 1)
Max Atoms per Unit Cell (default: 400)
Max Structure Energy (eV/atom)

Submit buttons

CSP mode: "Run Crystal Structure Prediction"
Polymorph mode: "Run Polymorph Screening"
Disabled when: No SMILES and no PXRD data, or PXRD data provided without a compound formula

Inputs & Restraints