Total number of apps: 32

Open Source Apps

Sorted alphabetically by app id.

aiida-seigrowth WP3 AiiDA

Video tutorials: Not available

A plugin to AiiDA for a numerical framework which describes the growth of the Solid Electrolyte Interface across a graphitic anode of a Lithium-ion battery by coupling Pseudo-2Dimensional modeling with Population Balance Modeling.

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Aurora AiiDAlab AiiDA AiiDAlab Lab Automation Stakeholder Aurora

Video tutorials: Installation, Demonstration

AiiDAlab app for the Autonomous robotic battery innovation platform (Aurora) BIG-MAP Stakeholder initiative

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Quantum ESPRESSO AiiDAlab app AiiDA AiiDAlab Quantum

Video tutorials: Installation, Demonstration

The Quantum ESPRESSO (QE) app is a user-friendly, web-based interface within AiiDAlab. It empowers users to conduct and streamline first-principles calculations by leveraging AiiDA’s powerful workflows implemented in the AiiDA Quantum ESPRESSO plugins. With this app researchers can calculate material properties (e.g., bands structure) on the web browser directly without writing any code.

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AiiDAlab-QE XAS App AiiDA AiiDAlab Quantum

Video tutorials: Installation, Demonstration

An extension to the AiiDALab-QE app for DFT calculations with Quantum ESPRESSO for computing X-ray absorption near-edge spectra (XANES).

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AiiDAlab-QE XPS App AiiDA AiiDAlab Quantum

Video tutorials: Installation, Demonstration

An extension to the AiiDALab-QE app for DFT calculations with Quantum ESPRESSO for computing X-ray photoelectron spectroscopy (XPS).

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CCS (Curvature Constrained Splines) WP3 ASE

Video tutorials: Not available

CCS is a software tool to generate force fields in a flexible yet robust way.

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CLEASE GUI Data Analysis Utilities ASE

Video tutorials: Installation, Demonstration

A notebook-based graphical user interface for the Cluster Expansion code CLEASE. The app is only a GUI, and requires a working version of the CLEASE code. For more information on CLEASE, please refer to the CLEASE documentation (https://clease.readthedocs.io/).

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Datalab Data Management Data Analysis Stakeholder

Video tutorials: Installation, Demonstration

Datalab is a place to store your experimental data and the connections between them.

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densityNEB Utilities

Video tutorials: Installation, Demonstration

Code for calculating the path of least resistance between two points in a scalar field using nudged elastic band (NEB).

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DFT-QE Quantum SimStack ASE

Video tutorials: Installation, Demonstration

The DFT-QE WaNo implements various methods available within the Quantum Espresso code.

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DFT-Surface Quantum SimStack

Video tutorials: Not available

This workflow uses the SimStack framework features to perform as an option a single shot DFT calculation of molecules absorbing on a surface.

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DFT-VASP Quantum SimStack

Video tutorials: Installation, Demonstration

The DFT-VASP WaNo implements a wide range of methods available within the VASP code.

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Electrolyte-Screening Quantum SimStack ASE

Video tutorials: Installation, Demonstration

In this workflow, we use the SimStack framework features to screening electrolytes systems using DFT calculation.

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EVA Data Visualization Data Analysis

Video tutorials: Installation, Demonstration

Electrochemistry Visualization Application is an application dedicated to electrochemical data analysis.

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FullProfAPP Data Analysis Utilities

Video tutorials: Installation, Demonstration

An PyQt5 based graphical user interface for the automated analysis of powder X-ray diffraction data based on the refinement engine FullProf.

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Galvanicium Data Visualization

Video tutorials: Installation, Demonstration

Galvanicium is a web application made to display and superimpose measurements from potentiostats and battery cyclers.

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HELAO Lab Automation Active Learning

Video tutorials: Installation, Demonstration

Small fastAPI based framework to deploy active learning and laboratory automation to a distributed fleet of research instruments. Contains many drivers and high level actions and datamanagement for a wide range of instruments.

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HierCVAE Generative Model Inverse Design MLMD WP11

Video tutorials: Installation, Demonstration

Hierarchical Conditional Variational Autoencoder. A BioLib app for inverse design of molecules given the electron band gap.

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MADAP Data Analysis Data Visualization Utilities

Video tutorials: Installation, Demonstration

Modular and Autonomous Data Analysis Platform (MADAP) is a well-documented python package which can be used for electrochmeical data analysis for three different classes: Impedance, Arrhenius and Voltammetry

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NMRium Data Visualization Data Analysis

Video tutorials: Installation, Demonstration

NMRium is a tool for visualizing 1D and 2D NMR spectra that are stored in JCAMP-DX format directly in your web browser.

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Onterface Data Visualization Data Management Utilities WP7 Stakeholder

Video tutorials: Installation, Demonstration

Semantic web platform demonstrator coupling knowledge graphs with simulation and optimization workflows to enable on-click end-user solutions

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OPTIMADE Web Client Materials Cloud Utilities

Video tutorials: Demonstration

Graphical client hosted on Materials Cloud to search databases that implement the OPTIMADE API (https://www.optimade.org/).

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PRISMA Data Analysis Utilities

Video tutorials: Not available

An app for high-throughput analysis of spectra. More details in the app homepage and peer-reviewed article.

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DARTS Utilities SimStack Data Analysis

Video tutorials: Installation, Demonstration

Data Analysis Remote Treatment Service (DARTS) is a remote desktop service that launches virtual machines in the cloud, and displays them in your browser. These machines can be used for, e.g., scientific data treatment. DARTS can be installed and configured in minutes to provide data treatment and simulation environments, for instance running Quantum ESPRESSO (QE) via the Atomic Simulation Environment (ASE). The service is in production at Synchrotron SOLEIL and available to all users having performed an experiment.

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QM9 SchNet Uncertainty ASE

Video tutorials: Demonstration

A BioLib app for predicting atomization energies of QM9-like molecules with calibrated uncertainty using an ensemble of graph neural network models. For details about the method, please see our paper: https://doi.org/10.1088/2632-2153/ac3eb3.

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SEI-Model-Active-Learning Active Learning SimStack WP3

Video tutorials: Not available

Workflow for coupling Solid Electrolyte Interface (SEI) model with Active Learning approach

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SEI Builder WP3 Utilities ASE Classical

Video tutorials: Not available

This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the crystal grains of the inorganic salts formed during the SEI's reaction.

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tomato Lab Automation Stakeholder Aurora

Video tutorials: Installation, Demonstration

tomato: au-tomation without the pain. Instrument automation library. Part of the dgbowl suite of tools for digital (electro-)catalysis and battery materials research, developed at Empa.

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yadg Lab Automation Stakeholder Aurora

Video tutorials: Installation, Demonstration

yadg: yet another datagram. FAIR data parser for time-resolved experimental data. Part of the dgbowl suite of tools for digital (electro-)catalysis and battery materials research, developed at Empa.

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Industrial Collaborations

Closed source apps

Battery Electrode Manufacturing VR Virtual Reality Stakeholder

Video tutorials: Installation, Demonstration

This App, developed under the funding of the BIG MAP Stakeholders Initiative, allows the user to use through an innovative and intuitive Virtual Reality interface the ARTISTIC Online Calculator, an online service developed by CNRS and Université de Picardie Jules Verne -UPJV- (Amiens, France), which allows simulating the manufacturing process of lithium ion battery electrodes.

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NanoBattVR NEB Virtual Reality

Video tutorials: Installation, Demonstration

A virtual reality lab for exploring battery materials at the atomic level. Simulate using either fast classical methods or deploy DFT calculation on a cluster.

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Self-Driving Labs (SDLabs) app WP10 Active Learning

Video tutorials: Installation, Demonstration

SDK for closed-loop optimization via the Atinary SDLabs platform. Users can define their parameters, objectives and the optimization algorithm of their choice. Requires an academic account on the SDLabs platform (https://home.atinary.com/)

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