dopingflow
ML-Driven High-Throughput Doping Workflow for Oxide Materials
The workflow integrates:
Structure generation and symmetry-aware enumeration
ML-based screening and relaxation using configurable backends (M3GNet, UMA, MACE, GRACE)
Formation energy calculations using configurable thermodynamic reference schemes
Bandgap prediction using ALIGNN
Automated database collection
Fully reproducible, stage-isolated execution
All stages are controlled through a single input.toml file.
The workflow is modular: each stage can be executed independently or combined
into a full pipeline using the run-all command.
User Guide
Workflow Stages
The workflow is organized into modular stages. Each stage can be executed independently and uses its own configuration block.
Examples
API Reference
===== END =====