Package Overview

High-level tour of the alignn package. For authoritative details, read the source — this page is a map, not an API reference.

Top-level modules

Module	Role
alignn.train_alignn	Training CLI entry point
alignn.train	Training loop (called by the CLI)
alignn.config	Pydantic config schema for training / models
alignn.data	Dataset loaders — CSV/JSON index → torch datasets
alignn.dataset	Low-level dataset classes
alignn.graphs	Crystal graph + line graph construction
alignn.lmdb_dataset	LMDB-backed dataset for large-scale training
alignn.pretrained	Load and apply pretrained property predictors
alignn.run_alignn_ff	ALIGNN-FF CLI entry point
alignn.cli	Shared CLI argument parsing
alignn.utils	Misc helpers (logging, config loading, …)
alignn.profiler	Optional training profiler

Models (alignn.models)

Module	Model
alignn.models.alignn	Original ALIGNN property predictor
alignn.models.alignn_atomwise	ALIGNN with atomwise outputs (forces/charges/mag)
alignn.models.ealignn_atomwise	Equivariant atomwise variant
alignn.models.utils	Shared layers and helpers

Force-field (alignn.ff)

Module	Role
alignn.ff.ff	AlignnAtomwiseCalculator, default_path, training utils
alignn.ff.calculators	ASE calculator implementations
alignn.ff.all_models_alignn.json	Registry of property-predictor checkpoints
alignn.ff.all_models_alignn_atomwise.json	Registry of ALIGNN-FF checkpoints

Bundled pretrained checkpoints live in sub-directories of alignn/ff/, e.g. v10.30.2024_dft_3d_307k/, v12.2.2024_dft_3d_307k/, v2024.12.12_dft_3d_multi_prop/, alignnff_wt01/.

Examples & scripts

• alignn/examples/ — runnable sample datasets and configs (sample_data, sample_data_ff, sample_data_multi_prop, …).
• alignn/scripts/ — high-throughput training scripts that download public datasets and train one model per target.

CLIs at a glance

train_alignn.py   -h   # training (regression, classification, atomwise, multi-output)
pretrained.py     -h   # apply a pretrained property predictor
run_alignn_ff.py  -h   # apply a pretrained ALIGNN-FF (optimize, EV curve, phonons, …)

All three are installed to your environment's bin/ directory.