Welcome to AlloMorph

Contents:

• Installation
  • Prerequisites
  • Local Installation
  • HPC (NCI Gadi) Setup
• Usage
  • Command-Line Interface
  • Python API
• Configuration
  • Configuration File
  • CLI Usage
  • Python API
  • Custom Shapes
  • Parallel Generation
  • Required Element Properties
• API Reference
  • allomorph

AlloMorph is a toolkit for generating monometallic to trimetallic nanoparticle structural datasets for machine learning.

Key Features

• Initial Structure Generation: Generate monometallic (MNP), bimetallic (BNP), and trimetallic (TNP) nanoparticles with configurable shapes and atomic distributions.

• Configurable Elements: Support arbitrary metallic elements via an overridable element-property dictionary.

• MD Simulation Orchestration: Automatically set up and manage LAMMPS simulations for annealing nanoparticles.

• Feature Extraction: Extract structural features from nanoparticles using NCPac and MD outputs.

• Modular Design: Clean Python API and CLI for easy integration into workflows.

Quick Start

For more details, see the Installation and Usage guides.