materials science 6 physics 5 python 4 chemistry 4 thermal conductivity 4 scientific 3 machine-learning 3 force constants 3 phonopy 3 molecular dynamics 3 inelastic neutron scattering 3 quantum espresso 3 ab initio 3 crystallography 3 atomic scale simulation 2 materials-science 2 thermal transport 2 dft 2 vasp 2 condensed matter physics 2 ase 2 aiida 2 molecular-dynamics 1 molecular-dynamics-analysis 1 molecular-dynamics-trajectories 1 raman-cross-section 1 raman-spectra 1 raman-spectroscopy 1 raman-spectrum 1 spectroscopy 1 vasp-calculations 1 inelastic electron scattering 1 graph-neural-networks 1 density-functional-theory 1 polarizability 1 dynamics 1 molecular 1 spectrum 1 raman 1 workflow 1 computational-chemistry 1 automation 1 tensor-trains 1 slim-decomposition 1 schroedinger-equation 1 quantum-dynamics 1 quantum-classical-dynamics 1 inelastic X-ray scattering 1 electron diffraction 1 inelastic scattering 1 dynamic structure factor 1 correlation functions 1 X-ray diffraction 1 statistical learning 1 anharmonicity 1 Atomistic simulations 1 Phonopy 1 CASTEP 1 Python 1 stability 1 AIMD 1 machine learning 1 workflows 1 neural network potentials 1 liquids 1 machine learning potentials 1 neutron diffraction 1 hiphive 1 phonon dispersion 1 gpumd 1 solids 1 spectral energy density 1 structure factor 1 vibrational-analysis 1 vasp-processing 1 matrix-product-states 1 force-fields 1 shengbte 1 wigner transport 1 solid-state-physics 1 juptyer-widget 1 density-of-states 1 bandstructure 1 aiidalab 1 widget 1 osscar 1 jupyterlab 1 jupyter 1 electronic-structure 1 anywidget 1 thermal-neutron-scattering 1 nuclear-data 1 neutron-scattering 1 ncrystal 1 machine-learned-potentials 1 endf 1 phonon 1 LEAPR 1 ENDF 1 thermal scattering law 1