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License: MIT License
COMP6 Benchmark dataset for ML potentials
License: MIT License
I found that the sign of forces in the dataset is incorrect. Take the first frame of ANI-MD dataset as an example:
Below is the forces given by gaussian (unit: Hartree/Bohr)
and here is the forces in the dataset (extracted using example_data_sampler.py
, unit: Hartree/Angstrom):
Considering the conversion from Bohr to Angstrom (1 Bohr = 0.53 Angstrom), it can be deduced that the sign is wrong.
Apologies if this information is available somewhere and I missed it. What are the units of various quantities in this data set?
My best guesses are:
Hi @isayev, I am using the ANI1x model included with torchani and I am unable to reproduce the values you have reported. Could there be something simple I am missing?
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