ase-calculator-kit

A thin, unified ASE calculator factory for machine-learning interatomic potentials and external DFT calculators. Every call returns a standard ase.Calculator, so the rest of your ASE workflow stays unchanged.

Supported MLIP backends:

• SevenNet (installed by default)
• CHGNet
• MatterSim
• NequIP OAM
• UMA / fairchem

Supported DFT backends:

• VASP
• Quantum ESPRESSO (qe, espresso, quantum-espresso)

Install

pip install ase-calculator-kit

The default installation is intentionally lightweight: it pulls in ASE and PyYAML and no NNP backend, so it does not drag in torch. Each backend is an explicit extra — install only what your workflow needs:

# One backend
pip install "ase-calculator-kit[sevennet]"
pip install "ase-calculator-kit[chgnet]"
pip install "ase-calculator-kit[mattersim]"
pip install "ase-calculator-kit[nequip]"
pip install "ase-calculator-kit[uma]"

# Several selected backends
pip install "ase-calculator-kit[chgnet,mattersim]"

# Every supported NNP backend and the optional D3 correction
pip install "ase-calculator-kit[all]"

# D3 correction without installing every NNP backend
pip install "ase-calculator-kit[dispersion]"

Missing backend packages are reported only when that calculator is requested, with the matching extra to install.

Python versions

Python 3.12 and newer. The package itself has no upper bound, but one backend currently does:

fairchem-core declares requires-python = ">=3.11,<3.14" and pins torch~=2.8.0, which has no cp314 wheels, so pip install "ase-calculator-kit[uma]" fails on Python 3.14 with an error naming fairchem-core. Nothing here needs to change once fairchem-core supports 3.14.

This is deliberately not hidden behind an environment marker: a marker would make the install succeed on 3.14 while silently leaving UMA out.

Use this import for new code:

from ase_calculator_kit import get_calculator

Usage

MLIP calculators keep the lightweight keyword API:

from ase.build import bulk
from ase_calculator_kit import get_calculator

atoms = bulk("Cu", "fcc", a=3.6)

atoms.calc = get_calculator("sevennet", model="7net-omni", modal="mpa")
print(atoms.get_potential_energy())

atoms.calc = get_calculator("chgnet", device="mps")
print(atoms.get_potential_energy())

atoms.calc = get_calculator("mattersim", model="5M")
print(atoms.get_potential_energy())

atoms.calc = get_calculator("nequip", model="L")
print(atoms.get_potential_energy())

atoms.calc = get_calculator("uma", model="uma-s-1p2", task="omat")
print(atoms.get_potential_energy())

DFT calculators are config-only:

from ase_calculator_kit import get_calculator

atoms.calc = get_calculator("vasp", config="examples/dft/vasp_pbe_static.yaml")
atoms.calc = get_calculator("qe", config="examples/dft/qe_pbe_static.yaml")

For VASP and QE, arbitrary keyword arguments are intentionally rejected to keep calculation conditions explicit and reproducible:

get_calculator("vasp", encut=520)  # TypeError

For reproducibility, VASP configs must explicitly specify profile.command (QE additionally requires profile.pseudo_dir and pseudopotentials); environment-variable-only execution is intentionally not used by this wrapper.

Use overrides= for small dynamic changes:

atoms.calc = get_calculator(
    "vasp",
    config="examples/dft/vasp_pbe_static.yaml",
    overrides={"directory": "runs/vasp/Cu_001"},
)

Write the final merged config for auditability:

atoms.calc = get_calculator(
    "qe",
    config="examples/dft/qe_pbe_static.yaml",
    overrides={"directory": "runs/qe/Cu_001"},
    write_resolved_config=True,
)

API Reference

Calculator names

get_calculator(name, **kwargs) takes one of these names (case-insensitive); available_calculators() returns the same list at runtime.

An unknown name raises ValueError listing the valid names.

MLIP keyword arguments

All MLIP backends accept device= ("auto" by default; see Apple Silicon (MPS) support), dispersion=False, dispersion_xc=None, and forward any extra keywords to the underlying calculator.

DFT keyword arguments

DFT backends accept only these three; anything else raises TypeError.

Public helpers

from ase_calculator_kit import (
    attach_calculator,
    available_calculators,
    available_dft_calculators,
    available_mlip_models,
    available_models,
    get_dft_calculator,
    get_mlip_calculator,
    resolve_calculator_config,
)

available_mlip_models()     # ['chgnet', 'fairchem', 'mattersim', 'nequip', 'sevennet', 'uma']
available_dft_calculators() # ['espresso', 'qe', 'quantum-espresso', 'vasp']
available_calculators()     # both of the above; available_models() is an alias
attach_calculator(atoms, "uma", task="omat")  # sets atoms.calc, returns atoms

Exceptions

from ase_calculator_kit import CalculatorKitError, DispersionError, MissingDependencyError

Examples

Run a CPU single point with every MLIP model/variant:

python examples/run_all_models.py
python examples/run_all_models.py --device auto
python examples/run_all_models.py --only chgnet sevennet nequip

Create DFT calculator objects from YAML without running VASP/QE:

python examples/dft/create_dft_calculator_from_config.py vasp \
  examples/dft/vasp_pbe_static.yaml

DFT YAML examples live in examples/dft.

Apple Silicon (MPS) support

Every MLIP backend was run on a single point (bulk("Cu")) with device="mps" on an Apple Silicon Mac (arm64, PyTorch 2.8, MPS available). Results:

For the MPS-supported backends, device="auto" resolves to mps on Apple Silicon when no CUDA device is present. NequIP and UMA accept only "cpu" / "cuda"; passing device="mps" raises a clear ValueError, and device="auto" falls back to cpu.

Choosing an MLIP Variant

SevenNet modal

omol25_low and omol25_high split OMol25 by spin state, not by accuracy — pick the one matching your system. SevenNet's own guidance is that mpa stays the recommended default even for molecules, organic crystals, and molecular liquids; choose another task only when you need consistency with a specific functional or benchmark protocol.

Single-fidelity models such as 7net-0 do not take modal; pass modal=None.

NequIP OAM model

NequIP OAM models are loaded through NequIP's nequip.net: loader and cached by NequIP. To avoid a download, pass model_path="path/to/model.nequip.zip".

MatterSim model

1M (default) is for fast screening, 5M is more accurate. Keep the checkpoint fixed across a campaign.

UMA task

For the molecular task (omol), set atoms.info["charge"] and atoms.info["spin"] before computing — see Molecular systems for why this matters.

Molecular systems (charge and spin)

Molecular models need two inputs that no bulk model does: the total charge of the system and its spin multiplicity (2S+1). ASE has no standard place for either, so they are passed through atoms.info, and the backends differ in whether they read them at all.

UMA: set both keys explicitly

from ase.build import molecule
from ase_calculator_kit import get_calculator

atoms = molecule("H2O")
atoms.info["charge"] = 0   # total charge
atoms.info["spin"] = 1     # spin multiplicity, 2S+1 (1 = closed shell)
atoms.calc = get_calculator("uma", task="omol")
print(atoms.get_potential_energy())

A hydroxide anion and a neutral radical are the cases that actually bite:

oh_minus = molecule("OH")
oh_minus.info["charge"] = -1   # anion
oh_minus.info["spin"] = 1      # closed shell
oh_minus.calc = get_calculator("uma", task="omol")

oh_radical = molecule("OH")
oh_radical.info["charge"] = 0
oh_radical.info["spin"] = 2    # doublet — one unpaired electron
oh_radical.calc = get_calculator("uma", task="omol")

Do not rely on the defaults. fairchem does not raise when charge or spin is missing. It logs a warning, writes charge=0 / spin=1 into the atoms.info dict you passed in, and returns a neutral closed-shell result. An ion or an open-shell species then comes back silently wrong. Set both keys on every molecular structure, including the ones you think are obvious.

Both keys are integers. charge may range from -100 to 100 and spin from 0 to 100; they are read only by the omol head, and other UMA tasks ignore them.

SevenNet: no charge or spin input

sevenn has no charge or spin argument, so the modal embedding is the only handle on the molecular reference data. Charged species and a chosen open-shell state cannot be expressed — omol25_high selects a model trained on high-spin configurations, but it is not a multiplicity you set per structure. Use get_calculator("uma", task="omol") when the charge and spin of the system matter.

Non-periodic cells

ase.build.molecule() returns pbc=False with a zero cell, which UMA accepts. UMA rejects only two ambiguous cases: a fully periodic structure whose cell is all zeros, and a partially periodic one (pbc=[True, True, False]).

Dispersion

Add a Grimme-D3(BJ) correction on top of MLIP models with dispersion=True:

atoms.calc = get_calculator("uma", task="omat", dispersion=True)
atoms.calc = get_calculator("uma", task="oc20", dispersion=True)
atoms.calc = get_calculator("chgnet", dispersion=True)
atoms.calc = get_calculator("sevennet", modal="pet_mad", dispersion=True)

With dispersion=True the returned object is an ASE SumCalculator([backend_calculator, d3_calculator]), not the backend calculator itself — it satisfies the same ase.Calculator interface, but do not rely on backend-specific attributes or isinstance checks against the backend class.

Some models already include dispersion in their training functional, so dispersion=True is refused for them with DispersionError:

get_calculator("uma", task="omol", dispersion=True)      # DispersionError: ωB97M-V includes VV10
get_calculator("sevennet", modal="spice", dispersion=True)  # DispersionError: SPICE is ωB97M-D3(BJ)

Every molecular task falls in this category — molecular reference data is almost always dispersion-corrected, each dataset in its own way (VV10, an explicit D3(BJ) term, or MBD-NL). That verdict cannot be overridden with dispersion_xc=; remove dispersion=True instead. A task this table does not cover yet is refused by default but can be unlocked with an explicit dispersion_xc once you have checked its functional yourself.

See docs/models.md for the full per-model table.

Why no MACE?

MACE is intentionally excluded. mace-torch requires an e3nn version that conflicts with the e3nn pinned by SevenNet (sevenn) and UMA (fairchem-core). If you need MACE, use dedicated MACE tooling in a separate environment.

Development

python -m venv .venv
.venv/bin/pip install -e ".[dev]" -c constraints.txt
.venv/bin/pytest

pyproject.toml declares compatible version ranges so the package installs next to whatever ASE/NNP versions you already have; constraints.txt pins the exact combination that is tested, and CI installs with it.

pytest runs only the fast tests by default. Slow tests (pytest -m slow) run real MLIP CPU single-point calculations and may download model weights; install .[dev,all] -c constraints.txt first so every backend is importable.

Further Reading

• docs/models.md — per-model dispersion policy and training functionals.
• docs/code-guide_ja.md — 実装の化学的な判断と モジュールの責務（日本語）.
• AGENTS.md — repository map, invariants, and conventions for AI coding agents (Claude, GPT, and others).
• CHANGELOG.md — release history.
• docs/releasing.md — how a release reaches PyPI and Zenodo.

Citation

If this package contributed to published work, please cite the archived release. CITATION.cff holds the machine-readable metadata — GitHub renders it under "Cite this repository", and Zenodo reads it when minting the DOI.

@software{ase_calculator_kit,
  title  = {ase-calculator-kit: a unified ASE calculator factory for MLIP and DFT calculators},
  author = {Wakamiya, Taishiro and Ishikawa, Atsushi},
  year   = {2026},
  doi    = {10.5281/zenodo.21807793},
  url    = {https://github.com/ishikawa-group/ase-calculator-kit}
}

10.5281/zenodo.21807793 is the concept DOI: it always resolves to the newest archived version. To cite one specific release instead, use its version DOI from the Zenodo record — 0.3.4 is 10.5281/zenodo.21807794.

License

MIT