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Finite-temperature materials modeling from the quantum nuclei to the hot elec...
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale that are complementary to the macroscopic observables that can be... -
Accelerating Finite-temperature Kohn-Sham Density Functional Theory with Deep...
Output from electronic structure code (Quantum Espresso) that serves as training data for the machine-learning workflow of the related scientific publication... -
Data publication: Electrical Conductivity of Iron in Earth's Core from Micros...
Simulation and literature data on the electrical and thermal conductivity of iron. The raw simulation data was generated from time-dependent density functional theory...