search

materialsvirtuallab / m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
BSD 3-Clause "New" or "Revised" License
238 stars 61 forks source link

Expand `examples/Relaxation of LiFePO4.ipynb` #24

Closed janosh closed 2 years ago

janosh commented 2 years ago

Adds measurement of reduction in mean diff of frac. coords. pre vs post m3gnet relaxation of strained LFP structure in examples/Relaxation of LiFePO4.ipynb. Plus new nbstripout commit hook to remove unnecessary cell metadata like execution count at commit time.

Screen Shot 2022-08-16 at 15 16 23