Release 2024.3.14

Overview

Release 2024.3.14 contains multiple new features as well as some UX improvements. We highlight (1) the ability to import structural data in every format that is supported by the ASE python package including input files for Quantum ESRESSO, ABINIT, FHI-aims, CASTEP, CIS, CP2K, Gaussian, NWChem, and many more; (2) a command-line tutorial demonstrating how to calculate optical properties of materials using Quantum ESPRESSO SIMPLE.X code based on Prandini, et al. DOI:10.1016/j.cpc.2019.02.016; (3) the addition of several new materials to the standard set (Standata): high-k dielectrics like HfO2 and Y2O3, well-known 2D materials like Silicene and MoS2, conductive metals like Cu, Au, and commonly used substrates like SiO2 and SrTiO3.

Feature

Features

• Import from ALL formats supported by the Ase python package (XYZ, CIF, PDB, QE input, etc.)
• Command-line interface: optical property calculation using the Quantum ESPRESSO SIMPLE code
• Add materials to the standard set (Standata): high-k dielectrics, well-known 2D materials, conductive metals, and commonly used substrates.

Improvement

• Step-by-step tutorial video + documentation for Machine-learned forcefield creation with DeepMD
• Documentation tutorial for ZSL interfacial strain matching
• Change the chemical connectivity step to 0.01 in 3D viewer

Bugfix

• Fix valence band job creation via API
• Fix Materials Designer height

For Developers

• Add 3rd party database schemas for NIST-JARVIS in ESSE
• Swap all sAlert usage in for notistack instead
• Update the Model, Method and, Pseudo components to MUI
• Adjust indexing in Materials ids arrays to start from zero
• Open-source contribution to https://github.com/usnistgov/jarvis

Highlight: Import structures from all formats supported by ASE

We highlight the ability to Import from ALL formats supported by the ASE python package (XYZ, CIF, PDB, QE input, etc.). Below is a quick demonstration.

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Highlight: optical property calculation using the SIMPLE code

We highlight the ability to use command-line interface to run optical property calculations using the Quantum ESPRESSO SIMPLE code In the example below we show the workflow from the original publication source.

Highlight: added structures to the Standata default set

We highlight the addition of several new materials to the standard set (Standata): high-k dielectrics like HfO2 and Y2O3, well-known 2D materials like Silicene and MoS2, conductive metals like Cu, Au, and commonly used substrates like SiO2 and SrTiO3. We source the original structures from Materials Project (for 3D materials) and 2DMatpedia (for the monolayers).

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Try the new functionality online at https://platform.mat3ra.com/

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