Sorry this post is incorrect. I accidentally copied the TS3 structure into TS1. The corrected results should be:

THIS POST is wrong: I wrongly copied the TS3 structure into TS1 in this post. The corrected results profile should be

Oh, sorry, I made a mistake. I copied the TS3 structure into TS1. The corrected figure should be. As for wB97M-V/def2-TZVPD, its relative energy of TS1 is very close to M06-2X/def2-TZVPP (within <0.1 kcal/mol). I will share the notebook, IRC and data very soon.

This is stricter than just comparing their own barrier height. Evaluating MLIP energies on the same DFT geometries, probe how similar the PES is. Answer the question: Given a decent DFT energy profile, can the MLIPs reproduce the relative energy along that path? It's crucial for the reactive MD.

DFT was used to locate transition states and minima; UMA and Orb-v3 single-point energies were computed on the same structures with DFT.

TS1 is located by DFT (black line). Red and green lines are from Orb-v3 and UMA.

This is a transition state structure (red is oxygen, blue is Nitrogen, Green is Nicle) of C-N splitting reaction. Create a deamon around the structure breaking the C-N bond.

It should be the warm start. AIMNet2's model downloading and loading are also fast.

t0 = perf_counter()
E=mol.get_total_energy()
t1 = perf_counter()

Correctness: AIMnet2 should be AIMNet2. Single-point energy calculation.

Just run the following command in Colab. Works fine!
!uv pip install --system git+https://github.com/aligfellow/vib_analysis.git