QuantumATKMTPPotential¶
- class QuantumATKMTPPotential(file, suppress_intercept=False, group_name='')¶
Moment Tensor Potential for Synopsys-QuantumATK pre-trained MTP models
- Parameters:
file (str) – The name of a file containing the data for a fitted moment tensor potential.
suppress_intercept (bool) – Suppress the intercept of the linear model. This will cause the energy to deviate from the reference by some system-independent additive constant, but will ensure that the energy of the empty system is 0.
group_name (str) – Optional name of a hdf5-group in file containing the data for a fitted moment tensor potential, if the data is not in the root-group of file
- classmethod getAllParameterNames()¶
Return the names of all used parameters as a list.
- getAllParameters()¶
Return all parameters of this potential and their current values as a <parameterName / parameterValue> dictionary.
- static getDefaults()¶
Method that returns the defaults.
- Returns:
The defaults.
- Return type:
dict
- getParameter(parameterName)¶
Get the current value of the parameter parameterName.
- setParameter(parameterName, value)¶
Set the parameter parameterName to the given value.
- Parameters:
parameterName (str) – The name of the parameter that will be modified.
value – The new value that will be assigned to the parameter parameterName.
Notes¶
This class is used with Synopsys pre-trained moment tensor potential (MTP) parameter files. For more information consult the MTPPotential manual page.