Macer

Machine-learning accelerated Atomic Computational Environment for Research workflows

Macer provides a unified command-line interface for crystal-structure relaxation, molecular dynamics, path-integral molecular dynamics, lattice dynamics, finite-temperature phonons, thermal conductivity, and point-defect calculations using machine-learned force fields.

It combines native Macer workflows with adapters for Phonopy, phono3py, DynaPhoPy, pydefect, and PIMD_python while keeping calculator selection, configuration, and output handling consistent.

Documentation

Installation details, configuration, production examples, complete command usage, and output descriptions are maintained in the documentation:

Open the Macer User Guide →

For the complete command-by-command manual, see the Complete Usage Guide.

Highlights

• Unified MLFF calculators: MatterSim, MACE, SevenNet, CHGNet, M3GNet, Allegro, Orb, FairChem, and native VASP MLFF.
• Structure relaxation with ASE optimizers and VASP-compatible ISIF modes.
• NVE, NVT, and NPT molecular dynamics plus PIMD and restart workflows.
• Harmonic phonons, DOS, irreducible representations, and Grüneisen analysis.
• Isotropic and anisotropic QHA with restartable random-displacement workflows.
• qSCAILD/SSCHA finite-temperature force constants with automated convergence control and independent validation.
• DynaPhoPy spectral analysis and phono3py thermal-conductivity workflows.
• Automated chemical-potential and point-defect calculations.

Installation

Install the published package:

python -m pip install macer

Verify the command-line interface:

macer --help

For uv, Conda, editable, CUDA, compiler, HPC, and model setup, follow the installation and configuration guide.

Quick start

Relax a structure:

macer relax POSCAR --ff mattersim

Run molecular dynamics:

macer md POSCAR --ensemble nvt --temperature 300

Calculate a phonon dispersion:

macer phonopy pb POSCAR --ff mattersim

Run finite-temperature SSCHA with automatic convergence control:

macer phonopy sscha POSCAR \
  --temperature 300 \
  --dim 2 2 2 \
  --autopilot

Workflow map

Command help

The installed CLI is the authoritative option reference:

macer --help
macer relax --help
macer md --help
macer pimd --help
macer phonopy --help
macer phonopy pb --help
macer phonopy qha --help
macer phonopy sscha --help
macer dynaphopy --help
macer phono3py --help
macer pydefect --help
macer util --help

Related projects

Macer integrates with or builds upon Phonopy, phono3py, qSCAILD, DynaPhoPy, pydefect, and PIMD_python.

License

Macer is distributed under the MIT License.

Author

• Soungmin Bae — soungminbae@gmail.com, Yokohama City University

Contributors

• Yasuhide Mochizuki — ahntaeyoung1212@gmail.com, Tokyo University of Science
• Kuwahata Kazuaki — kuwahata0615@gmail.com, Institute of Science Tokyo