Materials Database

Band gap datasets and results

First principle study: Stress-strain (DFT), Nanoindentation(FEM) bridged by surrogate models

First principle based Strain vs. Bandgap DFT study in 2D graphene using Quantum Espresso

Complete elctronic structure calculation confirming SP3 hybridization of elemental Si

Formation energy datasets and results

Rdflib knowledge graph for bandgap, crystal system, composition, centrosymmetricity focusing on semiconductor materials

2D linear elasticity dataset (fabricated) & results.

First principle based Molecular Dynamics (LAMMPS) :: Parametric study of uniaxial tensile deformation of [001] silicon nanowires using the Tersoff potential.

Melting point datasets and results

SINDy predicts the source non-linearity of timeseries data excited (current through coil) with MATLAB DSP & Audio interface

Oxidation state datasets and results

First principle based Molecular dynamics (LAMMPS) :: Computed the thermal conductivity of silicon at 300 K using the Müller-Plathe reverse NEMD method with the Tersoff potential.