CederGroupHub / chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
https://doi.org/10.1038/s42256-023-00716-3
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Plot force in Crystal Toolkit relaxation viewer #16

Closed janosh closed 1 year ago

janosh commented 1 year ago

69a0fe7 fix ruff E501 line length errors fcbbf2b plot force norm line in relax trajectory viewer 0d0307a fix ruff ambiguous var name 56dd643 rename Composition_model to CompositionModel 9e6c7de simplify RadialBessel.forward() 5d4e71e fix last set of ruff errors and enable ruff in lint CI 5042ae4 support both old and new MPRester when querying DFT energy 5ce3e04 readme typos

New plot including avrg. norm of force per atom looks like this:

Screenshot 2023-03-22 at 16 45 51