ALomancy Documentation

GitHub

Welcome to ALomancy - Modular Active Learning Workflows for Modern Computational Chemistry.

Contents:

Overview

ALomancy 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

  • πŸš€ Automated AL Workflows: End-to-end active learning with minimal manual intervention

  • πŸ”§ HPC Integration: Built-in support for remote job submission on HPC clusters

  • ⚑ Parallelization: Ensures that jobs run concurrently where possible

  • πŸ”„ Extensible Design: Abstract base classes for easy customization and extension

  • πŸ“Š Analysis Tools: Built-in utilities for monitoring and analyzing AL progress

Indices and tables