Tau
- class mlptrain.loss.tau.TauCalculator(e_lower: float = 0.1, e_thresh: float | None = None, max_time: float = 1000.0, time_interval: float = 50.0, temp: float = 300.0, dt: float = 0.5)
Bases:
LossFunction- __call__(configurations: ConfigurationSet, mlp: MLPotential, **kwargs) Tau
Calculate τ_acc from a set of initial configurations
- Parameters:
mlp – Machine learnt potential
- Returns:
τ_acc
- Return type:
(Tau)
- __init__(e_lower: float = 0.1, e_thresh: float | None = None, max_time: float = 1000.0, time_interval: float = 50.0, temp: float = 300.0, dt: float = 0.5)
τ_acc prospective error metric in fs
error possible in the system
- Parameters:
e_thresh – (float | None) E_t total cumulative error in eV. τ_acc is defined at the time in the simulation where this threshold is exceeded. If None then: e_thresh = 10 * e_lower
max_time – (float) Maximum time in femto-seconds for τ_acc
time_interval – (float) Interval between which |E_true - E_GAP| is calculated. Must be at least one timestep
temp – (float) Temperature of the simulation to perform
dt – (float) Timestep of the simulation in femto-seconds