For TATB, see Figure , we used a simulation cell with 250 molecules (6000 atoms) in the triclinic crystalline lattice setting of Cady and Larson . Atomic interactions were calculated using the ReaxFF-2018 parametrization that has previously been used to study the TATB system for shock loading and thermal decomposition . Thermal decomposition under the presence of the external potential is simulated by linearly heating the system from 1000 K to 3000 K at various rates (from 4 K/ps to 40 K/ps) .