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Release 2024.12.19 contains updates and UX improvements. We highlight (1) the ability to create a defect pair in a bulk material and/or in a slab, (2) the to create custom cutout pattern for “etching” a specific shape on a surface of a material, (3) a step-by-step demonstration of how to use the mat3ra-made Python package to reproduce materials created in a set of relevant publications.
Release 2024.11.14 contains updates and UX improvements. We highlight (1) the ability to create a Grain Boundary defect in a bulk materials and/or in a slab, (2) an example demonstration(s) of how to create N-material stacked structures with multiple layered structures assembled together, (3) a demonstration of how to use the Standata Python package to import materials in Python runtime - JupyterLite and/or Pyodide.
Release 2024.10.17 contains updates and UX improvements. We highlight (1) the addition of the PAW (projector augmented wave) ONCV pseudopotential set from Pseudo Dojo with significantly smaller default cutoff values - 10 Ry instead of 40 Ry; (2) an ability to create twisted bilayers in 2D materials, such as twisted bilayer graphene with commensurate lattices at specific angles; (3) a new introductory video demonstrating how to access the platform while getting started - web interface, command-line terminal, and/or JupyterLite.
Release 2024.9.19 contains updates and UX improvements. We highlight (1) the addition of the default curated workflows for calculating electronic band structure with spin-orbit coupling and non-collinear magnetism; (2) an ability to create perturbations in 2D materials, such as waves or deformations; (3) an example notebook demonstrating how to find the miller indices h, k, l for an interface with optimized energy metric.
Release 2024.8.22 contains updates and UX improvements. We highlight (1) a step-by-step tutorial demonstrating how to use QE workflows with spin-orbit coupling and non-collinear magnetism; (2) an example Jupyter notebook demonstrating the ability to create adatom defects on surfaces; (3) a comparative study of relaxed Graphene on Nickel interfaces using Foundational models ALIGNN, M3gnet, and ASE EMT.
Release 2024.7.25 contains updates and UX improvements. We highlight (1) an example Jupyter notebook demonstrating the ability to create point defects in materials, including Interstitials, Vacancies, Substitutions, and Adatoms; (2) add interfacial energy calculation for pre-relaxed interfaces using Foundational models ALIGNN and M3gnet (3) initial support for QE workflows using spin-orbit coupling.
Release 2024.6.20 contains updates and UX improvements. We highlight (1) an example Jupyter notebook demonstrating the ability to pre-optimize the interfaces using optimizers and calculators from the Atomic Simulation Environment in the web browser; (2) the addition of the fully relativistic set of pseudopotentials from the ONCV collection; (3) the ability to visualize atomic labels as different colors in the materials designer interface to highlight magnetic (anti-ferromagnetic) structures.
Release 2024.5.16 contains new features and UX improvements. We highlight (1) Support for assigning collinear spin states to atoms + a video tutorial on spin-resolved band structure calculations; (2) JupyterLite environment with a pre-set API key to get up-to-speed with running API examples in Python right from the platform website with no need to install anything (3) Example valence band calculations for 2D heterostructures based on JARVIS 2D DFT data.
Release 2024.4.18 contains new features and UX improvements. We highlight (1) the ability to faster navigate between the Entity Sets - Materials, Jobs, Workflows - using the new Navigation panel. Below is a quick demonstration; (2) a step-by step tutorial demonstrating the calculation of 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 ability to import data from the JARVIS NIST materials repository, including 2D materials like MoS2, WSe2, Te2Mo and many others.
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.
Release 2024.2.15 contains multiple new features as well as some UX improvements. We highlight (1) the JupyterLite Environment for running arbitrary Python code, including Pymatgen, ASE, JARVIS-tools, the numpy/scipy, plotly stack, and no need to install/setup anything; (2) a JupyterLite notebook demonstrating how to construct interfaces with strain matching per Zur and McGill, DOI:10.1063/1.333084; (3) the addition of DeepMD application with corresponding executables + a default DeePMD MLFF Bank workflow using Quantum ESPRESSO cp.x to produce training data; (4) a default bank flavor for Quantum ESPRESSO with cp.x.
Release 2024.1.18 contains new features as well as some UX improvements. We highlight (1) the ability to construct interfaces with strain matching inside the Materials Designer per Zur and McGill, DOI:10.1063/1.333084; (2) Further extended way to extract the Hubbard parameters (Hubbard U, V, V_nn) from Quantum ESPRESSO hp.x calculations; (3) Initial support for neural-network-based machine-learned forcefields (MLFF) workflows combining ab-initio calculations with QE, ML with DeepMD, and molecular dynamics with LAMMPS.
Release 2023.12.14 contains multiple new features as well as some UX improvements. We highlight (1) the ability to run Python scripts with ASE, Pymatgen, and other packages inside the materials designer interface with some draft examples provided for importing packages and constructing an interface between two materials; (2) Implement a way to extract the Hubbard parameters (Hubbard U) from Quantum ESPRESSO hp.x calculations; (3) updates to the handling of the pseudopotential - the ability to parse and use the atomic orbitals data for pseudopotential files and the addition of PBESol functional for the GBRV set.
Release 2023.11.16 contains performance and UX improvements. We highlight (1) the ability to save the settings for each of the entity tables - visible columns, pinned columns; (2) new dynamically shown actions for the selectable entities in the table; (3) new UX for saved search queries and the ability to apply the saved searches in the entity table quickly.
Release 2023.10.12 contains performance and stability improvements as well as some user experience tweaks. We highlight (1) an expandable "Create" element to the sidebar as a shortcut to create Jobs, Materials, Workflows, and Projects; (2) the ability to view the properties linked to materials inside the Materials Explorer and vice versa - view Materials and Jobs for the Property Explorer items; (3) Several fixes and improvements to the operations of the data subscriptions in the platform helping improve its stability and speed.
Release 2023.9.17 contains updates to the Workflows UX, Materials data import UX, a new default bank workflow calculating the Dielectric Tensor property, and multiple bugfixes and improvements. We are starting to introduce the Model/Method categorization scheme originated in https://arxiv.org/abs/2109.13452 and its ability to organize the data generated in the platform by our users. We highlight (1) New UX for Workflows and Subworkflows codename “RJSF” (ask us why) with the ability to select model/method combinations and filter the corresponding method data; (2) the combined import action for Materials grouping together the File Upload, Import from 3rd party and Import From Bank options and allowing quick access to each option in a modal, (3) added support for the calculations of the Dielectric Tensor and plotting its diagonal imaginary and real components using Quantum ESPRESSO.
Release 2023.8.17 contains a major update to the UX for search/tables, a new set of icons for platform entities, as well as some bugfixes and improvements. We highlight (1) New UX, codename “DataGrid”, with simplified flat tables (all items on one level), a right-click context menu, an added ability to use focus actions on mouse hover, new color scheme. to make the navigation around the app more intuitive, (2) a new icon set is introduced throughout the web application, and (3) added support for Quantum ESPRESSO v7.2 DFT+U calculations with hp.x for Hubbard U calculations.
Release 2023.7.13 contains a major update to the platform layout UX, additional features, some bugfixes, and improvements. We highlight (1) New web application layout codename “Mat3rialize”, (2) Workflow Designer: the Units Flowchart as a flowchart demonstrating the logical units and their connections; and (3) support for Quantum ESPRESSO v7.2 with libxc in the web application.
Release 2023.6.15 contains new features, bugfixes, and improvements. We highlight (1) New Billing/Payment Overview with Total Funds available, Compute Balance and Quota allocation for the accounts, (2) Allow for Compound Time Limit (cumulative wall time never exceeding a certain value no matter how many restarts) for restartable jobs and allow for non-restartable jobs; and (3) add support for Quantum ESPRESSO v7.2 with libxc on the command line via environment modules.
Release 2023.5.17 contains some new features, bugfixes, and improvements. We highlight (1) New Homepage with summaries for all accounts and their entities - Materials, Workflows, Jobs, Projects, Files and Properties, (2) New compact view for Workflow Units cards; and (3) the ability to edit the description for the entities (e.g. workflows) including code blocks and LaTex formulas.
Release 2023.4.13 contains several new features, bugfixes, and improvements. We highlight (1) Pro Search functionality with autocomplete for MongoDB queries; (2) the ability to sort columns in all entity explorer tables - e.g. Materials, Jobs, Workflows; and (3) the ability to name jobs based on the name of the corresponding Material or its other keys.
Release 2023.3.22 contains several new features, bugfixes, and improvements. We highlight: (1) added non-uniformity in all reciprocal cell dimensions for k-point density; (2) ability to save search queries for both Quick Search and Advanced Search; and (3) optimize registration + Explorer tables to speed up UX.
Release 2022.12.15 contains several bugfixes and improvements. The 3D Materials viewer is now centering the structure in the view when multiple structures are present in the Job Designer.
Release 2022.11.17 contains several updates focused on the new workflow - Valence Band Offsets. This workflow is designed for 2D materials and heterostructures, with MoS2/WS2 as the example use case. Multiple bug fixes were also added. Love materials and coding?
Release 2022.11.3 contains several updates focused on improving platform UI (spotlight search in the header) and performance. Multiple bug fixes were also added.
Release 2022.9.9 contains several updates focused on improving UI for Workflows. Multiple bug fixes and performance improvements were also added.
Release 2022.8.26 contains several updates focused on improving UI for Subworkflows and Units based on user feedback. Also, on cluster-007 master node was resized, and the configuration of the D queue was updated. In addition, multiple bug fixes and minor improvements ...
Release 2022.8.18 contains several updates. First is open-sourcing some of our codebase into microservices with Entity definitions for the WAMPI stack (Workflow, Application, Model, Property, Infrastructure) ADe.js, ProDe.js, MoDe.js, and WoDe.js (more details below).
For the 2022.7.21 release, we are near completing the splitting of our codebase to multiple “micro-services” to be open-sourced in the near term.
For the 2022.6.16 release, we bring some quality-of-life improvements and cosmetic adjustments to the Mat3ra platform!
In the 2022.6.2 release, we bring an often requested feature! Navigating to the bank workflows now focuses on curator-provided workflows by default!
In the 2022.5.19 release, we introduce material repetitions along independent axes in the materials viewer! We also modernized our underlying 3D visualization library, which will enable future improvements.
As part of the 2022.5.5 release of Mat3ra, we upgraded Material-UI for our platform to version >= 4 and introduced some minor bug fixes.
For the 2022.4.21 release of Mat3ra, we bring some quality-of-life improvements to the materials editor! Materials are now centered in the 3D view and there is now an interactive switch to add atom labels to the scene.
As part of the 2022.3.24 release of Mat3ra, we upgraded our web stack to React 16!
Our 2022.3.10 release brings an output file preview bug fix and addition of the DeePMD software executable to the Mat3ra platform!
Our 2022.2.23 release brings new versions of Quantum ESPRESSO (7.0) and Intel Stack to the Mat3ra platform!
Our 2022.2.10 release brings new versions of LAMMPS (7 Jan 2022) and GROMACS (2021.5) to the Mat3ra platform!
As part of the 2022.2.4 release, we are proud to announce our re-branding campaign from Exabyte.io to Mat3ra.com!
Implemented the non-periodic logic inside materials-designer, performance improvements and bug fixes.
Change modulefile naming convention to semantic version numbering. Update git-lfs to 2.10
Use google colab with API example notebooks
