Extended Data Fig. 5: DFT-MD + NN upscaling and interpolation grid validation.
From: The structure of liquid carbon elucidated by in situ X-ray diffraction
As an example, we depict a benchmark of S(k) for 3.7 g/cm3 and 8,000 K obtained from our DFT-MD interpolation grid based on a 64 atoms box and a neural network (NN) to a DFT-MD run using a larger box with 216 atoms. The two cases show excellent agreement.
