thermal conductivity 4 phonons 4 molecular dynamics 3 thermal transport 2 python 2 physics 2 force constants 2 condensed matter physics 2 atomic scale simulation 2 solids 1 phonon dispersion 1 spectral energy density 1 structure factor 1 neutron diffraction 1 liquids 1 inelastic scattering 1 inelastic neutron scattering 1 inelastic electron scattering 1 inelastic X-ray scattering 1 electron diffraction 1 dynamic structure factor 1 correlation functions 1 X-ray diffraction 1 statistical learning 1 anharmonicity 1 Atomistic simulations 1 neural network potentials 1 machine learning potentials 1 hiphive 1 gpumd 1