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Data for: Electronic Moment Tensor Potentials include both electronic and vib...
Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10,... -
Data for: Dynamically stabilized phases with full ab initio accuracy: Thermod...
Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108,... -
Data for: Thermodynamic properties on the homologous temperature scale from d...
Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in... -
Data for: High-accuracy thermodynamic properties to the melting point from ab...
Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI:... -
Replication Data for: Strong impact of spin fluctuations on the antiphase bou...
Data for the publication " Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", Acta Materialia, 255, doi:... -
Setup and Data for: 3D conjugate heat transfer simulation in a Berea sandston...
This Dataset contains the fluid and solid temperature fields used as reference in the Related Publication (doi:10.1007/s11242-021-01602-5). It results from a 3D conjugate heat... -
Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate...