Introduction

Tadah! is a fast and modular machine learning software and C++ library specifically for interatomic potential development. It’s built in modern C++ to provide an easy-to-use, modular, and extensible toolkit.

Tadah! offers a LAMMPS interface compatible with all descriptors and models. It can be used as command-line software for training models or using machine learning potentials for prediction, or as an advanced C++ library.

Key Features

  • Hyperparameter Optimizer: Enhances potential transferability.

  • LAMMPS Integration: Fully interfaced.

  • Community-Driven: Open to new ideas and implementations.

  • Speed: Fast model development cycles reduce wait times.

  • Regular Updates: Frequent new features and optimizations.

  • Open-Source: Publicly accessible and modifiable.

  • Modular Design: Mix and match descriptors for flexible testing.

  • Extensible: Easy addition of new descriptors.

  • Desktop and MPI Versions: Suitable for various computational needs.

Obtaining Tadah!

The Tadah! codebase is divided into several interacting modules. There are two user-facing modules: Tadah!MLIP, which provides a set of tools for the development of MLIPs, and Tadah!LAMMPS, which allows deployment of trained models using molecular dynamics with LAMMPS.

The code repository is available at: