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Software Solutions

(Software) Solutions for the MatWerk Community

(Software) solutions/tools, resources, or frameworks play a crucial role for FAIR research data in Materials Science. The following list provides an alphabetical overview listed by NFDI-MatWerk for the MatWerk community. Each item is labelled according to the origin of its development. You can find a detailed explanation of these categories here.

In addition to software, NFDI-MatWerk offers further solutions. Metadata schemas and ontologies are listed on the following website.


A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Y | Z

AIMS

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  • Description: AIMS is a sub-service of Coscine. It offers you – as a researcher – the opportunity to create application profiles that help you to store suitable metadata for your research data in Coscine in accordance with the FAIR criteria. AIMS supports you in structuring and describing metadata for scientific data.
  • Installation: not needed, it's online
  • Starting with AIMS: Manual, Example, Explaining Video
  • Adapted by NFDI-MatWerk: RWTH Aachen University, Technical University of Darmstadt

atomRDF

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  • Description: AtomRDF is a Python tool for ontology-based creation, manipulation, and quering of structures. It uses the Computational Material Sample Ontology (CMSO).
  • Installation: Link
    • Requirement: Linux, MacOs or Linux-Subsystem for Windows
  • Starting with atomRDF: Examples
  • GitHub repository: Link
  • Developed by NFDI-MatWerk: Max Planck Institute for Sustainable Materials GmbH, Forschungszentrum Jülich, Ruhr Universität Bochum
  • Tags: #ontology #MD

Calphy

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  • Description: calphy is a Python library and command line tool for calculation of free energies. It uses LAMMPS as the molecular dynamics driver to enable calculation of free energies using thermodynamic integration in a completely automated and efficient manner.
  • Installation: Link
    • Requirement: Linux, MacOs or Linux-Subsystem for Windows
  • Starting with calphy: Examples
  • Co-Developed by NFDI-MatWerk: Max Planck Institute for Sustainable Materials GmbH
  • Tags: #thermodynamics #MD

Chaldene

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  • Description: Chaldene is a visual programming language specific for solving scientific image processing problems. Executing in jupyer notebooks, it allows to build automated image processing workflows. The system integrates different image processing libraries including OpenCV, Pillow, Kornia and others.
  • GitHub repository: Link
  • Co-Developed by NFDI-MatWerk: Deutsches Forschungszentrum für Künstliche Intelligenz GmbH (DFKI)
  • Tags: #visualprogramming #imageprocessing #workflow

common workflow description

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  • Description: Common format to describe experimental and numerical workflows.
  • Developed by NDFI-MatWerk

 

more information coming soon

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more information coming soon

Composition Space

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  • Description: CompositionSpace is a Python library for analysis of APT data.
  • Installation: Link
    • Requirement: conda environment
  • Co-Developed by NFDI-MatWerk: Max Planck Institute for Sustainable Materials GmbH
  • Tags: #APT #dataanalysis

conda-forge

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  • Description: Community led collection of recipes, build infrastructure and distributions for the conda package manager
  • GitHub repository: Link

Coscine

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  • Description: Coscine is the research data management platform for your research project. Here your data becomes FAIR – from storage, description with metadata, collaboration with all participating researchers to archiving. All researchers from participating universities or with an ORCID can use Coscine
  • Installation: not needed, log in here
    • Requirement: institutional or ORCID account
  • Starting with Cosine: manual
  • Co-Developed by NFDI-MatWerk: RWTH Aachen University
  • Tags: #RDM #Storage #Metadata

DAMASK

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  • DAMASK = Düsseldorf Advanced Material Simulation Kit
  • Description: DAMASK is a unified multi-physics crystal plasticity simulation package.
  • Installation: click here for more information
  • Starting with DAMASK: Examples, Video-Tutorials
  • Working with DAMASK: Versions
  • Adapted by NFDI-MatWerk

Data Collection Explorer

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  • Description: The Data Collections Explorer is an easy-to-use information system that provides an overview of research data repositories, archives, databases as well as individually published data sets. Locally installed and with an adapted user interface it supports publishing and discovering data sets within a community or project.
  • Adapted by NFDI-MatWerk: from NFDI4Ing
  • Tags: #Repositories #DataSets

Data Stewardship as a Service

  • Description: Data stewardship is the responsible planning and executing of all actions on digital data before, during and after a research project, with the aim of optimizing the usability, reusability and reproducibility of the resulting data.
  • Developed by NFDI-MatWerk

Data Type Registry

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  • Description: The TypeRegistry is an open-source platform that provides a structured and standardized way to define, share, and manage data types across different applications and domains. It enables interoperability by offering a common language for data modeling, making it easier to integrate and exchange information between systems.
  • Installation: Cordra is needed first for installation; all information can be found here

eLabFTW

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ELN file format

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  • Description: The ELN file format is an archive format for exchange of experimental results and data.
  • Github Repository: Link
  • Adapted by NFDI-MatWerk

EVOKS

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  • More information coming soon
  • GitHub repository: Link
  • Adopted by NFDI-MatWerk: from SFB980

FAIR DO cookbook

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  • Description: This cookbook shall guide the reader through the different use cases when adopting, maintaining and using FAIR Digital Objects.
  • Co-Developed by NFDI-MatWerk: Karlsruhe Institute of Technology
  • Tags: #FAIR-DO

FAIR-DO-Lab

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  • Description: FAIR-DO-Lab is a customizable software stack to create your own FAIR Digital Object Lab. Allows creation, modification, and validation of FAIR DOs. This out-of-the-box infrastructure based on Docker allows to gain first experiences with FAIR DOs, either using real PIDs or with sandboxed PIDs for testing purposes.
  • GitHub repository: Link
  • Adapted by NFDI-MatWerk: Karlsruhe Institute of Technology
  • Tags: #FAIR-DO

FAIR-DOscope

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  • Description: FAIR-DOscope is an easy-to-use, generic FAIR Digital Object viewer and browser accepting PIDs of FAIR DOs and presenting the associated PID record in a graphical and user-friendly way. It offers a tabular view of the contents of a PID record and a graphical representation of related FAIR DOs.
  • GitHub repository: Link
  • Adapted by NFDI-MatWerk: Karlsruhe Institute of Technology
  • Tags: #FAIR-DO

Fourier Accelerated Nodal Solvers (FANS)

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  • Description: Fourier Accelerated Nodal Solvers (FANS) is an FFT-based homogenization solver designed to handle microscale multiphysics problems.
  • Git Repository: Link
  • Adapted by NFDI-MatWerk

GitHub

  • Description: GitHub is a web-based platform for version control and collaborative software development, built around Git. It enables developers to manage repositories, track changes, collaborate on code, and automate workflows through features like pull requests, issues, and GitHub Actions.
  • Link to GitHub: The individual GitHub links can be found next to each software tool in this list.

GitLab

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  • Description: GitLab is a web-based platform for software development and operations that offers a complete set of tools for version control, collaboration, and automation.
  • Access to NFDI-MatWerk GitLab: Link

Ironflow

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  • Description: Ironflow combines ryven, ipycanvas and ipywidgets to provide a Jupyter-based visual scripting gui for running pyiron workflow graphs.
  • GitHub repository: Link
  • Co-Developed by NFDI-MatWerk: Max Planck Institute for Sustainable Materials GmbH
  • Tags: #workflow #visualprogramming

JARDS

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  • Description: Allocation processes for HPC resources such as computing time or storage and data processing resources comprise complex workflows for different user groups, from the application to the assessment and implementation of HPC projects.
  • Adpted by NFDI-MatWerk: Forschungszentrum Jülich GmbH, RWTH Aachen University
  • Tags: #Applicationform

Jupyter Notebook

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  • Description: The Jupyter Notebook is a web application for creating and sharing computational documents. It offers a simple, streamlined, document-centric experience.
  • Installation: online or installation
  • Adapted by NFDI-MatWerk

Kadi4Mat

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  • Description: open source software for managing research data
  • Installation: not needed, log in here for the demo version
    • Requirement: GitLab or ORCID account
  • Adapted by NFDI-MatWerk: Karlsruhe Institute for Technology
  • Tags: #RDM

Kanapy

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  • Description: Kanapy is a python package for generating complex three-dimensional (3D) synthetic polycrystalline microstructures.
  • Github Repository: Link
  • Adapted by NFDI-MatWerk: from ICAMS

Large Language Models

  • Description: Various large language models can be utilized within NFDI-MatWerk, as the curated and structured data provide a valuable foundation for their application.

Mapping Service UI

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  • Description: The Mapping Service is a tool designed to extract metadata from different data-files, and map this metadata to published metadata schemas.
  • GitHub repository: Link
  • Co-Developed by NFDI-MatWerk: Karlsruhe Institute of Technology
  • Tags: #Mapping

MatWerk Data Repository UI

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  • Description: Data management services and graphical user interface for registering, preserving, accessing, and finding data. Instances of the NFDI-MatWerk Data Repository can also be installed locally and optimized according to the users’ needs.
  • Installation: not needed, log in here
  • GitHub repository: Link
  • Developed by NFDI-MatWerk: Karlsruhe Institute of Technology
  • Tags: #RDM #Repository #Metadata

MatWerk Metadata Repository UI

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  • Description: Metadata management services for registering, preserving, accessing, and finding metadata schemas and documents in XML and JSON format. Instances of the NFDI-MatWerk Metadata Repository can also be installed locally and optimized according to the users’ needs.
  • GitHub repository: Link
  • Installation: not needed, log in here. 
  • Developed by NFDI-MatWerk: Karlsruhe Institute of Technology
  • Tags: #RDM #Repository #Metadata

MSE Knowledge Graph

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  • Developed by NFDI-MatWerk

more information coming soon

Metadata Editor

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  • Description: The Metadata Editor is a JavaScript library allowing to generate web forms and validate metadata in an intuitive and generic way.
  • Starting with Metadata Editor: Example
  • GitHub repository: Link
  • Adapted by NFDI-MatWerk: Karlsruhe Institute of Technology

metadataHub

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  • Description: Service for interacting with different kinds of metadata repositories implementing the turntable API or at least a mapping for it.
  • Git Repository (RWTH): Link
  • Co-Developed by: Karlsruhe Institute of Technology, RWTH Aachen University
  • Tags: #Metadata #Repositories #Mapping

The Metadata Standards Catalog

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  • Description: The Metadata Standards Catalog is an information platform for users looking for metadata standards and tools.
  • Adapted by NFDI-MatWerk: Karlsruhe Institute of Technology

ML platform

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  • Description: A kubernetes frontent for cluster management. The system allows to schedule ML workfloads to different queues and executes them on a cluster. The system includes features for experiment configuration.
  • CoDeveloped by NFDI-MatWerk: German Research Center for Artificial Intelligence (DFKI)

NFDI-MatWerk Dashboard

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  • Developed by NFDI-MatWerk

More information coming soon

openBIS

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  • Description: openBIS is an open-source data management platform designed for researchers to organize, store, and share scientific data. It supports the entire research lifecycle by linking experimental data with metadata, ensuring traceability and reproducibility.
  • Installation: not needed, it's online
  • Starting with openBIS: Documentation for users, Video
  • Adapted by NFDI-MatWerk

OpenPhase

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  • Description: OpenPhase is an open-source software for simulating microstructure evolution using phase-field modeling. It is designed for studying complex material phenomena such as phase transformations, grain growth, and solidification processes.
  • Installation: Download
  • Adapted by NFDI-MatWerk

paraprobe-toolbox

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  • Adapted by NFDI-MatWerk: from FAIRmat

more information coming soon

Pasta ELN

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  • Description: ELN for experimental scientists. PASTA-ELN makes it easy and convenient for an experimental scientist to organize raw data with metadata.
  • Installation: Link
    • Requirement: python
  • Starting with PastaELN: User Stories, Tutorial
  • Developed by NFDI-MatWerk: Forschungszentrum Jülich
  • Development Mode: own
  • Tags: #ELN

pid-component

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  • Description: The pid-component is a reusable and highly extensible web component for framework-agnostic visualization of a variety of inputs, including PIDs, Data Types, ORCiDs, and others.
    For users, the pid-component provides a clean, uniform, and minimalistic interface for consuming FAIR-DOs, while developers can easily integrate it into their platforms with minimal effort. 
  • Github Repository: Link
  • Adapted by NFDI-MatWerk: Karlsruhe Institute of Technology

PID Services (Handle)

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  • Description: The website resolves Persistent Identifiers to provide stable, long-term access to digital resources.
  • Adapted by NFDI-MatWerk

pyiron

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  • Description: Pyiron is an integrated development environment for computational materials science workflows. It combines several tools in a common platform: atomic structure objects, atomistic simulation codes, feedback loops, hierarchical data management, integrated visualization and object oriented job management.
  • Installation: Link
    • Requirement: python
  • Starting with atomRDF: Tutorials
  • Github Repository: Link
  • Co-Developed by NFDI-MatWerk: Max Planck Institute for Sustainable Materials GmbH, Bundesanstalt für Materialforschung und -prüfung (BAM)
  • Tags: #workflow #IDE

pyironFlow

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  • Description: GUI implementation/ visual programming interface that currently works on top of pyiron_workflow.
  • GitHub repository: Link
  • Installation: Link
  • Co-Developed by NFDI-MatWerk: Max Planck Institute for Sustainable Materials GmbH, Bundesanstalt für Materialforschung und -prüfung (BAM)

pyiron potentialfit

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  • Description: Fitting machine learning interatomic potentials with pyiron.
  • GitHub repository: Link
  • Adapted by NFDI-MatWerk

pyiron workflow

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  • Description: pyiron_workflow is a framework for constructing workflows as computational graphs from simple Python functions. Its objective is to make it as easy as possible to create reliable, reusable, and sharable workflows, with a special focus on research workflows for HPC environments.
  • Installation: Link
  • Github Repository: Link
  • Co-Developed by NFDI-MatWerk: Max Planck Institute for Sustainable Materials GmbH
  • Tags: #workflow

pyscal

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  • Description: pyscal is a python module for the calculation of local atomic structural environments including Steinhardt’s bond orientational order parameters during post-processing of atomistic simulation data.
  • Installation: Link for pyscal, Link for pyscal3
  • Starting with pyscal: Examples & Tutorials for pyscal
  • GitHub repository: Link for pyscal, Link for pyscal3
  • Co-Developed by NFDI-MatWerk: Max Planck Institute for Sustainable Materials GmbH, Ruhr-Universität Bochum
  • Tags: #MD

RADAR4KIT

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  • Description: Research data repository of the Karlsruhe Institute of Technology (KIT), enabling researchers to archive, share, and publish their data securely. Published datasets are assigned DOIs, ensuring international visibility, citability, and long-term storage within KIT's infrastructure.
  • Adapted by NFDI-MatWerk

The RO-Crate-Java library

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  • Description: Research-Object-Crate is a flexible research data package format. It allows you to package or link to data and describe it in a machine-readable and human-readable way. It uses Linked Data (JSON-LD) to describe its content.
  • Starting with RO-Crate-Java: Examples
  • Github Repository: Link
  • Adapted by NFDI-MatWerk: Karlsruhe Institute of Technology

SCORE

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  • Description: SCORE is an open-source Python-based software for reconstructing and analyzing 3D microstructures from serial sectioning data. It supports material scientists in processing, visualizing, and quantifying microstructural features with advanced tools and workflows.
  • GitHub repository: Link
  • Adapted by NFDI-MatWerk

SKOSMOS Terminology Service

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  • Description: Service to publish vocabularies. Currently available is the MatWerk Acronyms Vocabulary. Other vocabularies are in development and will follow in the future.
  • Adapted by NFDI-MatWerk: Karlsruhe Institute of Technology
  • Tags: #Metadata #Terminology

SPARQL Query Editor

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more information coming soon

Turntable API for Metadata Repositories

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  • Adapted by NFDI-MatWerk

more information coming soon

The Typed PID Maker

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  • Description: The Typed PID Maker is an entry point to integrate digital resources into the FAIR Digital Object (FAIR DO) ecosystem. It allows creating PIDs for resources and to provide them with the necessary metadata to ensure that the resources can be found and understood.
  • Installation: Link
    • Requirements: Java SE Development Kit 11 (or OpenJDK 11) or higher
  • Github Repository: Link
  • Co-Developed by NFDI-MatWerk: Karlsruhe Institute of Technology

The Web Application Protocol Server

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  • Description: Software providing a server for creating and managing annotations based on the Web Annotation Data Model (WADM) implementing the complete Web Annotation Protocol (WAP).
  • Installation: Link
  • GitHub repository: Link
  • Adapted by NFDI-MatWerk: Karlsruhe Institute of Technology

Zenodo

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  • Description: Open-access repository for research outputs, enabling researchers to share, publish, and preserve data, software, and publications. It provides DOIs for all uploaded content, ensuring visibility, citability, and long-term accessibility.
  • MatWerk-Community: Link
  • Adapted by NFDI-MatWerk: RWTH Aachen University, Technical University of Darmstadt

Origin of Development

  • Developed by NFDI-MatWerk: The solution/tool, resource, or framework was fully developed within the NFDI-MatWerk consortium. It was developed based on research conducted in the field of Materials Science and Engineering. The developing institutions within NFDI-MatWerk are listed next to the item. 

    Examples: MSE-Knowledge Graph, PASTA.

  • Co-Developed by NFDI-MatWerk: The solution/tool, resource, or framework was developed in cooperation with external partners or institutions together with the NFDI-MatWerk consortium. The development is/was a collaborative effort in which multiple stakeholders contributed their expertise and resources to improve the final product. The other stakeholders are listed next to the item. 

    Examples: Calphy, Chaldene.

  • Adapted by NFDI-MatWerk: NFDI-MatWerk has integrated an existing solution/tool, resource, or framework into its ecosystem of solution/tools, resources or frameworks. Work has been performed to make them specific to the needs of NFDI-MatWerk and providing it to the MatWerk Community. Adaption may include using it for development purposes within NFDI-MatWerk, promoting it to the community, or providing support for its use. The source is explicitly stated next to the item. 

    Examples for Clarification: Schemas, specific installation for openBIS, *MSE-specific* support and teaching materials originally coming from another source.

  • Used in NFDI-MatWerk: NFDI-MatWerk employs an existing solution/tool, resource, or framework without making any modifications or customizations. This usage may involve integrating it into NFDI-MatWerk’s workflows and recommending it to the community. The original (project) source is explicitly acknowledged next to the item.

    Example: Zenodo.

  • External: The solution/tool, resource or framework has been developed entirely outside the NFDI-MatWerk ecosystem. While NFDI-MatWerk does not use them for its ecosystem or contribute any modifications or customisations, these external resources are included in the resource overview for the MatWerk Community. The external source is explicitly acknowledged next to the item.

NFDI-MatWerk
Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI 38/1 – project number 460247524.

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