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.. module:: ase.calculators
:synopsis: Energy, force and stress calculators.
.. _calculators:
===========
Calculators
===========
For ASE, a calculator is a black box that can take atomic numbers and
atomic positions from an :class:`~ase.Atoms` object and calculate the
energy and forces and sometimes also stresses.
In order to calculate forces and energies, you need to attach a
calculator object to your atoms object:
>>> atoms = read('molecule.xyz')
>>> e = atoms.get_potential_energy() # doctest: IGNORE_EXCEPTION_DETAIL
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/home/jjmo/ase/atoms/ase.py", line 399, in get_potential_energy
raise RuntimeError('Atoms object has no calculator.')
RuntimeError: Atoms object has no calculator.
>>> from ase.calculators.abinit import Abinit
>>> calc = Abinit(...)
>>> atoms.calc = calc
>>> e = atoms.get_potential_energy()
>>> print(e)
-42.0
Here we attached
an instance of the :mod:`ase.calculators.abinit` class and then
we asked for the energy.
.. _supported calculators:
Supported calculators
=====================
The calculators can be divided in four groups:
1) Abacus_, ALIGNN_, AMS_, Asap_, BigDFT_, CHGNet_, DeePMD-kit_, DFTD3_, DFTD4_, DFTK_, EquiFormerV2_, FLEUR_, GPAW_, Hotbit_, M3GNet_, MACE_, OrbModels_, SevenNet_, TBLite_, and XTB_
have their own native or external ASE interfaces.
2) ABINIT, AMBER, CP2K, CASTEP, deMon2k, DFTB+, ELK, EXCITING, FHI-aims, GAUSSIAN,
Gromacs, LAMMPS, MOPAC, NWChem, Octopus, ONETEP, PLUMED, psi4, Q-Chem, Quantum ESPRESSO, SIESTA,
TURBOMOLE and VASP, have Python wrappers in the ASE package, but the actual
FORTRAN/C/C++ codes are not part of ASE.
3) Pure python implementations included in the ASE package: EMT, EAM,
Lennard-Jones, Morse, Tersoff, and HarmonicCalculator.
4) Calculators that wrap others, included in the ASE package:
- :class:`ase.calculators.checkpoint.CheckpointCalculator`
- :class:`ase.calculators.fd.FiniteDifferenceCalculator`
- :class:`ase.calculators.loggingcalc.LoggingCalculator`
- :class:`ase.calculators.mixing.LinearCombinationCalculator`
- :class:`ase.calculators.mixing.MixedCalculator`
- :class:`ase.calculators.mixing.SumCalculator`
- :class:`ase.calculators.mixing.AverageCalculator`
- :class:`ase.calculators.socketio.SocketIOCalculator`
- :ref:`Grimme-D3 <grimme>` potential
- QM/MM calculators
- :class:`~ase.calculators.qmmm.EIQMMM`
- :class:`~ase.calculators.qmmm.SimpleQMMM`
========================================= ===========================================
name description
========================================= ===========================================
Abacus_ DFT supporting both pw and lcao basis
ALIGNN_ Atomistic Line Graph Neural Network force field
AMS_ Amsterdam Modeling Suite
Asap_ Highly efficient EMT code
BigDFT_ Wavelet based code for DFT
CHGNet_ Universal neural network potential for charge-informed atomistics
DeePMD-kit_ A deep learning package for many-body potential energy representation
DFTD3_ London-dispersion correction
DFTD4_ Charge-dependent London-dispersion correction
DFTK_ Plane-wave code for DFT and related models
EquiFormerV2_ Equivariant graph-based denoising transformer universal potential
FLEUR_ Full Potential LAPW code
GPAW_ Real-space/plane-wave/LCAO PAW code
Hotbit_ DFT based tight binding
M3GNet_ Materials 3-body Graph Network universal potential
MACE_ Many-body potential using higher-order equivariant message passing
OrbModels_ Fast, scalable, universal GNN potentials with diffusion pretraining
SevenNet_ Scalable EquiVariance Enabled Neural Network interatomic potential
TBLite_ Light-weight tight-binding framework
XTB_ Semiemprical extended tight-binding program package
:mod:`~ase.calculators.abinit` Plane-wave pseudopotential code
:mod:`~ase.calculators.amber` Classical molecular dynamics code
:mod:`~ase.calculators.castep` Plane-wave pseudopotential code
:mod:`~ase.calculators.cp2k` DFT and classical potentials
:mod:`~ase.calculators.demon` Gaussian based DFT code
:mod:`~ase.calculators.demonnano` DFT based tight binding code
:mod:`~ase.calculators.dftb` DFT based tight binding
:mod:`~ase.calculators.dmol` Atomic orbital DFT code
:mod:`~ase.calculators.eam` Embedded Atom Method
:mod:`~ase.calculators.elk` Full Potential LAPW code
:mod:`~ase.calculators.espresso` Plane-wave pseudopotential code
:mod:`~ase.calculators.exciting` Full Potential LAPW code
:mod:`~ase.calculators.aims` Numeric atomic orbital, full potential code
:mod:`~ase.calculators.gamess_us` Gaussian based electronic structure code
:mod:`~ase.calculators.gaussian` Gaussian based electronic structure code
:mod:`~ase.calculators.gromacs` Classical molecular dynamics code
:mod:`~ase.calculators.gulp` Interatomic potential code
:mod:`~ase.calculators.harmonic` Hessian based harmonic force-field code
:mod:`~ase.calculators.kim` Classical MD with standardized models
:mod:`~ase.calculators.lammps` Classical molecular dynamics code
:mod:`~ase.calculators.mixing` Combination of multiple calculators
:mod:`~ase.calculators.mopac` Semiempirical molecular orbital code
:mod:`~ase.calculators.nwchem` Gaussian based electronic structure code
:mod:`~ase.calculators.octopus` Real-space pseudopotential code
:mod:`~ase.calculators.onetep` Linear-scaling pseudopotential code
:mod:`~ase.calculators.openmx` LCAO pseudopotential code
:mod:`~ase.calculators.orca` Gaussian based electronic structure code
:mod:`~ase.calculators.plumed` Enhanced sampling method library
:mod:`~ase.calculators.psi4` Gaussian based electronic structure code
:mod:`~ase.calculators.qchem` Gaussian based electronic structure code
:mod:`~ase.calculators.siesta` LCAO pseudopotential code
:mod:`~ase.calculators.turbomole` Fast atom orbital code
:mod:`~ase.calculators.tersoff` Tersoff bond-order potential
:mod:`~ase.calculators.vasp` Plane-wave PAW code
:mod:`~ase.calculators.emt` Effective Medium Theory calculator
lj Lennard-Jones potential
morse Morse potential
:mod:`~ase.calculators.checkpoint` Checkpoint calculator
:mod:`~ase.calculators.fd` Finite-difference calculator
:mod:`~ase.calculators.loggingcalc` Logging calculator
:mod:`~ase.calculators.socketio` Socket-based interface to calculators
:mod:`~ase.calculators.dftd3` DFT-D3 dispersion correction calculator
:class:`~ase.calculators.qmmm.EIQMMM` Explicit Interaction QM/MM
:class:`~ase.calculators.qmmm.SimpleQMMM` Subtractive (ONIOM style) QM/MM
========================================= ===========================================
.. index:: D3, Grimme
.. _grimme:
.. note::
A Fortran implemetation of the Grimme-D3 potential, that can be used as
an add-on to any ASE calculator, can be found here:
https://gitlab.com/ehermes/ased3/tree/master.
The calculators included in ASE are used like this:
>>> from ase.calculators.abc import ABC
>>> calc = ABC(...)
where ``abc`` is the module name and ``ABC`` is the class name.
.. _Abacus: https://gitlab.com/1041176461/ase-abacus
.. _ALIGNN: https://github.com/usnistgov/alignn?tab=readme-ov-file#alignnff
.. _AMS: https://www.scm.com/doc/plams/examples/AMSCalculator/ASECalculator.html#asecalculatorexample
.. _Asap: https://wiki.fysik.dtu.dk/asap
.. _BigDFT: https://l_sim.gitlab.io/bigdft-suite/tutorials/Interoperability-Simulation.html#ASE-Interoperability
.. _CHGNet: https://github.com/CederGroupHub/chgnet/blob/e2a2b82bf2c64e5a3d39cd75d0addfa864a2771a/chgnet/model/dynamics.py#L63
.. _GPAW: https://gpaw.readthedocs.io
.. _Hotbit: https://github.com/pekkosk/hotbit
.. _DFTK: https://dftk.org
.. _DeePMD-kit: https://github.com/deepmodeling/deepmd-kit
.. _DFTD4: https://github.com/dftd4/dftd4/tree/main/python
.. _DFTD3: https://dftd3.readthedocs.io/en/latest/api/python.html#module-dftd3.ase
.. _EquiFormerV2: https://github.com/FAIR-Chem/fairchem#quick-start
.. _FLEUR: https://github.com/JuDFTteam/ase-fleur
.. _M3GNet: https://matgl.ai/matgl.ext.html#class-matglextasem3gnetcalculatorpotential-potential-state_attr-torchtensor--none--none-stress_weight-float--10-kwargs
.. _MACE: https://mace-docs.readthedocs.io/en/latest/guide/ase.html
.. _OrbModels: https://github.com/orbital-materials/orb-models/tree/main#usage-with-ase-calculator
.. _SevenNet: https://github.com/MDIL-SNU/SevenNet#ase-calculator
.. _TBLite: https://tblite.readthedocs.io/en/latest/users/ase.html
.. _XTB: https://xtb-python.readthedocs.io/en/latest/ase-calculator.html
.. _calculator-configuration:
Calculator configuration
========================
Calculators that depend on external codes or files are generally
configurable. ASE loads the configuration from a configfile located
at ``~/.config/ase/config.ini``. The default path can be overriden by
setting the environment variable ``ASE_CONFIG_PATH`` to another path
or paths separated by colon.
To see the full configuration on a given machine, run
:command:`ase info --calculators`.
An example of a config file is as follows::
[abinit]
command = mpiexec /usr/bin/abinit
pp_paths = /usr/share/abinit/pseudopotentials
[espresso]
command = mpiexec pw.x
pseudo_path = /home/ase/upf_pseudos
Calculators build a full command by appending command-line arguments
to the configured command. Therefore, the command should normally consist
of any parallel arguments followed by the binary, but should not
include further flags unless desired for a specific reason.
The command is also used to build a full command for e.g.
socket I/O calculators.
The Espresso calculator can then invoked in the following way::
>>> from ase.build import bulk
>>> from ase.calculators.espresso import Espresso
>>> espresso = Espresso(
input_data = {
'system': {
'ecutwfc': 60,
}},
pseudopotentials = {'Si': 'si_lda_v1.uspp.F.UPF'},
)
>>> si = bulk('Si')
>>> si.calc = espresso
>>> si.get_potential_energy()
-244.76638508140397
It can be useful for software libraries to override the local
configuration. To do so, the code should supply the configurable
information by instantiating a “profile”, e.g.,
``Abinit(profile=AbinitProfile(command=command))``. The profile
encloses the configurable information specific to a particular code,
so this may differ depending on which code. It can also be
useful for software libraries that manage their own configuration
to set the ``ASE_CONFIG_PATH`` to an empty string.
.. toctree::
:maxdepth: 1
eam
emt
abinit
amber
castep
cp2k
crystal
demon
demonnano
dftb
dmol
elk
espresso
exciting
FHI-aims
fleur
gamess_us
gaussian
gromacs
gulp
harmonic
socketio/socketio
jacapo
kim
lammps
mopac
nwchem
octopus
onetep
openmx
orca
plumed
psi4
qchem
siesta
turbomole
tersoff
vasp
qmmm
checkpointing
fd
loggingcalc
mixing
dftd3
others
test
ace
|
