aMACEing toolkit

aMACEing_toolkit: A Unified Interface for Machine-Learning Molecular Dynamics

Overview

aMACEing_toolkit is a scientific software package that facilitates the creation, execution, and analysis of molecular dynamics simulations using multiple simulation engines. It provides a unified workflow for quantum-mechanical calculations with CP2K and machine-learned interatomic potentials (MLIPs) including MACE, MatterSim, SevenNet, and ORB.

Key features:

• Input Generation: Easy-to-use interactive interfaces and API functions for creating input files for multiple simulation engines

• Workflow Management: Consistent workflow across different software packages

• Trajectory Analysis: Fast tools for analyzing simulation outputs (RDF, MSD, SMSD, vector autocorrelation)

• Model Evaluation: Utilities to assess and compare MLIP performance against reference data

• Run Logging: Tracking and documentation of simulation runs and fine-tuned models

Supported Simulation Engines

Framework	Simulation Types	Simulation Environments
CP2K	GEO_OPT, CELL_OPT, MD, REFTRAJ, ENERGY	Input files
MACE	GEO_OPT, CELL_OPT, MD, MULTI_MD, RECALC, FINETUNE, FINETUNE_MULTIHEAD, TRAIN	ASE, LAMMPS
MatterSim	GEO_OPT, CELL_OPT, MD, MULTI_MD, RECALC, FINETUNE	ASE
SevenNet	GEO_OPT, CELL_OPT, MD, MULTI_MD, RECALC, FINETUNE, TRAIN	ASE, LAMMPS
ORB	GEO_OPT, CELL_OPT, MD, MULTI_MD, RECALC, FINETUNE	ASE
Grace	GEO_OPT, CELL_OPT, MD, MULTI_MD, RECALC, FINETUNE, TRAIN	ASE, LAMMPS

Resources

• GitHub Repository: aMACEing Toolkit GitHub

• PyPI Package: aMACEing Toolkit PyPI

• Interactive Tutorials: Tutorial Notebook Beginner | Tutorial Notebook Basic | Tutorial Notebook Advanced

Contents

User Guide

• Installation
• Getting Started
• Tutorials
• Workflow Overview
• Configuration Guide

Module Reference

• CP2K Module
• MACE Module
• MatterSim Module
• SevenNet Module
• ORB Module
• GRACE Module
• Analyzer Module
• Utilities Module

API Reference

• API Reference

Examples

• 4KOH_92H2O Example
• Other Examples
• Analyzer Examples