Applied Materials Today
ISSN: 2352-9407
Datasets associated with articles published in Applied Materials Today
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- Exploring Phononic Properties of Two-Dimensional Materials using Machine Learning Interatomic Potentials In this manual we provide a guide on the practical implementation and reproduction of the results presented in our publication entitled: "Exploring Phononic Properties of Two-Dimensional Materials using Machine Learning Interatomic Potentials". We specifically discuss the repository https://gitlab.com/ivannovikov/mlip_phonopy with the MLIP_PHONOPY code—a C++ interface between the MLIP code and the PHONOPY software—which allows one to calculate phonon spectra, group velocities, thermal properties, etc., of a two-dimensional material. Along with the repository description, this manual contains an instruction on quick installation of the stable branch of the MLIP code, a description of VASP input files for ab initio molecular dynamics (AIMD) calculations (namely, the folders Structures and VASP-inputs) and training set preparation, an instruction on passive training of MomentTensor Potentials (MTPs) using the MLIP code. Finaly, we describe the folders Untrained-MTPs and Exampleswith the additional files available here: http://dx.doi.org/10.17632/7ppcf7cs27.1.
- Data for: Theoretical realization of two-dimensional M3(C6X6)2(M= Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X= O, S, Se) metal-organic frameworks The energy minimized atomic lattices in the VASP POSCAR format and PAW potentials in the VASP POTCAR format
- Data for: A digital twin for rapid qualification of 3D printed metallic componentsRaw data for plotting Figures 1 and 2
- Data for: Hyperporous Carbon@3D Printed DevicesSTL file for the 3D printed device used in this work.
- Data for: Development of Graphene Capped Silicon-Silicon oxide Core-Shell Nano-structure: Charge trapping characteristics at the InterfacesThis file contains supplementary data on X-RD, Raman data for different composites of graphene and Silicon nanocrystal. It contains I-V characteristics in dark for devices made with the composites.