MLPotential Keywords¶
Backend
Type: Multiple Choice Options: [PiNN, 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] Description: Select a particular parameterization. ANI-1x and ANI-2x: based on DFT (wB97X) ANI-1cxx: based on DLPNO-CCSD(T)/CBS 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. 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.