10 datasets found

The data in this dataset represent simulations of supercooled water at the liquid-liquid critical point using the transferable molecular CVF model for water. The model is...

This repository contains 1) Source code to run CVF water simulations 2) Scripts to produce input files and run the simulations 3) The necessary data to reproduce the figures...

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 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 the publication " Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", Acta Materialia, 255, doi:...

Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in...

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:...

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...

Dataset associated with 'Development of molten salt–based processes through thermodynamic evaluation assisted by machine learning' Dataset production context : Molten...

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...