torch_sim.quantities

Functions for computing physical quantities.

Functions

batchwise_max_force	Compute the maximum force per batch.
calc_kT	Calculate temperature in energy units from momenta/velocities and masses.
calc_kinetic_energy	Computes the kinetic energy of a system.
calc_temperature	Calculate temperature from momenta/velocities and masses.
count_dof	Count the degrees of freedom in the system.
get_pressure	Compute the pressure from the stress tensor.