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ALomnacy Documentation
Welcome to ALomnacy - Modular Active Learning Workflows for Modern Computational Chemistry.
Contents:
Overview
ALomnacy is a Python framework for running active learning (AL) workflows for training machine-learned inter-atomic potentials (MLIPs). This package focuses on customization and reproducibility to build robust training datasets and train MLIPs.
Key Features
🚀 Automated AL Workflows: End-to-end active learning with minimal manual intervention
🔧 HPC Integration: Built-in support for remote job submission on HPC clusters
⚡ Parallelization: Ensures that jobs run concurrently where possible
🔄 Extensible Design: Abstract base classes for easy customization and extension
📊 Analysis Tools: Built-in utilities for monitoring and analyzing AL progress