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mala-project / mala

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
https://mala-project.github.io/mala/
BSD 3-Clause "New" or "Revised" License
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Implement forces #156

Open RandomDefaultUser opened 3 years ago

RandomDefaultUser commented 3 years ago

A current project in MALA is to implement the atomic forces.

Using the chain rule:

Using the Hellman-Feynman theorem:

In the context of this, we should think about units as mentioned in #30 .

RandomDefaultUser commented 3 years ago

dd/dB is implemented.

RandomDefaultUser commented 2 years ago

Hellmann-Feynman forces are implemented, but only the possibly accesible local part (see #226 ).

RandomDefaultUser commented 2 years ago

(accidentally closed the issue, sorry)