MLPotential Keywords

Backend
Type

Multiple Choice

Options

[M3GNet, NequIP, SchNetPack, sGDML, TorchANI]

Description

The machine learning potential backend.

Device
Type

Multiple Choice

Default value

Options

[, cpu, cuda:0, cuda:1]

Description

Device on which to run the calculation (e.g. cpu, cuda:0). If empty, the device can be controlled using environment variables for TensorFlow or PyTorch.

MLDistanceUnit
Type

Multiple Choice

Default value

Auto

Options

[Auto, angstrom, bohr]

GUI name

Internal distance unit

Description

Unit of distances expected by the ML backend (not the ASE calculator). The ASE calculator may require this information.

MLEnergyUnit
Type

Multiple Choice

Default value

Auto

Options

[Auto, Hartree, eV, kcal/mol, kJ/mol]

GUI name

Internal energy unit

Description

Unit of energy output by the ML backend (not the unit output by the ASE calculator). The ASE calculator may require this information.

Model
Type

Multiple Choice

Default value

ANI-2x

Options

[Custom, ANI-1ccx, ANI-1x, ANI-2x, M3GNet-UP-2022]

Description

Select a particular parameterization. ANI-1x and ANI-2x: based on DFT (wB97X) ANI-1cxx: based on DLPNO-CCSD(T)/CBS M3GNet-UP-2022: based on DFT (PBE) data. ANI-1x and ANI-1ccx have been parameterized to give good geometries, vibrational frequencies, and reaction energies for gasphase organic molecules containing H, C, O, and N. ANI-2x can also handle the atoms F, S, and Cl. M3GNet-UP-2022 is a universal potential (UP) for the entire periodic table and has been primarily trained to crystal data (energies, forces, stresses) from the Materials Project. Set to Custom to specify the backend and parameter files yourself.

NumThreads
Type

String

Default value

GUI name

Number of threads

Description

Number of threads. If not empty, OMP_NUM_THREADS will be set to this number; for PyTorch-engines, torch.set_num_threads() will be called.

ParameterDir
Type

String

Default value

GUI name

Parameter directory

Description

Path to a set of parameters for the backend, if it expects to read from a directory.

ParameterFile
Type

String

Default value

Description

Path to a set of parameters for the backend, if it expects to read from a file.