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.