The LJ potential energy inconsistency problem

[yusowa0716]

Dear Authors,

Thank you for your excellent work. I have a small question regarding the data presented in your paper. In the appendix, you mentioned that the data is sampled from "Equivariant Flow Matching." However, I have noticed some discrepancies that have left me a bit confused, and I would greatly appreciate your clarification.

Here are my concerns:

1. The equation in your paper differs slightly from that used by Klein et al. (this is not a major issue, as I understand you are using the same code base).
2. In your appendix, the factor of 1/2 in the LJ potential and the constant 𝑐=0.5 in the harmonic potential both appear as 1.0 in your code.
3. In "Equivariant Flow Matching" by Klein et al., the factor of 1/2 in the LJ potential is used (also in the bgflow repo) and I couldn't find a reference to the harmonic potential.

According to the above mismatching, I am wondering if the data you are using corresponds to the energy function in your code?