Closed gpetretto closed 2 years ago
As discussed in #32 I converted the energies returned by the M3GNetCalculator to a single float instead of an array with one element. The examples with MD and Relaxer return exactly the same results as before, both for values and trajectories.
As discussed in #32 I converted the energies returned by the M3GNetCalculator to a single float instead of an array with one element. The examples with MD and Relaxer return exactly the same results as before, both for values and trajectories.