librascal
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KE and PE labels in zundel_I-PI.ipynb have been swapped
Plotting zundel.out:
axs[0].plot(time, (KE - KE[0]), linewidth = 1.5, label = r'$\Delta PE$')
axs[0].plot(time, (PE - PE[0]), linewidth = 1.5, label = r'$\Delta KE$')