QH9: Hamiltonians for the same molecule are very similar. about airs HOT 3 CLOSED

Hello, would you mind sharing the code to generate this figure and video? We plan to release this new dynamic dataset soon, and plan to test these two.

from airs.

Hello, we have uploaded the new MD datasets. The new MD is conducted with 5 a.u. (https://en.wikipedia.org/wiki/Atomic_units) (~0.12 fs) with 1000 steps. Then, we sample 100 steps evenly (timestep 50 a.u.) to get the QH9Dynamic datasets. This is conducted in Pyscf 2.3.0. The full dataset will be provided upon request.

from airs.

Hi, I add a jupyter to show the MAE on the Hamiltonian matrix for the MD trajectory in current dataset. Meanwhile, the dataset generation example code is released here. Thanks.

from airs.