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.