Additionally, atomate creates output databases that organize the results from individual calculations and contains a builder framework that creates summary reports for each computed material based on multiple simulations.
This protocol leverages the capabilities of AiiDA, an open-source platform to manage and automate scientific computational workflows, and the TCOD, an open-access database storing computed materials properties using a well-defined and exhaustive ontology.
Five I.B.M. scientists have won Nobel prizes; the company's researchers attend scientific conferences, publish papers and have made fundamental advances in computing, materials science and mathematics.
His teams work across robotics, AI, displays, visual computing, materials, and interactive storytelling to create the next generation of Disney characters, rides, experiences, and more.
The results are used to assess the correct electrical conductivity values for the investigated materials using a multiple reflection model to compute the material transmission coefficient.
The vibrations were transferred to a surface deflection in the analysis and then used to compute the material parameters of the test track with the back-calculation tool.
Injection moulding simulations traditionally provide second order orientation tensors, which are considered together with a homogenization scheme to compute local material properties.
We also discuss procedures that compute the material coefficients, the scheme advancing the radiation energy, and how to tally diffusion boundary fluxes in sections with Dirichlet boundary data.
The true geometry of GLAD Si springs was determined via SEM tomography and was incorporated in modified analytical and finite element models which, in turn, were used to compute the material modulus of aSi nanostructures fabricated by GLAD.
Built on top of open source Python packages already in use by the materials community such as pymatgen, FireWorks, and custodian, atomate provides well-tested workflow templates to compute various materials properties such as electronic bandstructure, elastic properties, and piezoelectric, dielectric, and ferroelectric properties.
