BIG-MAP app store

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Total number of apps: 26

Available apps

Sorted alphabetically by app id.
aiida-seigrowth

aiida-seigrowth WP3 AiiDA

Package name: aiida-seigrowth

Current state: development (version 0.1.0)

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

Aurora AiiDAlab AiiDA AiiDAlab Lab Automation Stakeholder Aurora

Package name: aiidalab-aurora (hosted on github.com)

Current state: registered

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

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Quantum ESPRESSO AiiDAlab app

Quantum ESPRESSO AiiDAlab app AiiDA AiiDAlab Quantum

Package name: aiidalab-qe (hosted on github.com)

Current state: development (version 23.10)

Compute band structures and other structure properties with Quantum ESPRESSO on the AiiDAlab platform.

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CCS (Curvature Constrained Splines)

CCS (Curvature Constrained Splines) WP3 ASE

Package name: CCS

Current state: development (version 0.22.3)

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

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CLEASE GUI

CLEASE GUI Data Analysis Utilities ASE

Package name: clease-gui

Current state: development

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

Datalab Data Management Data Analysis Stakeholder

Package name: datalab

Current state: development (version 0.1)

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

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densityNEB

densityNEB Utilities

Package name: density-neb

Current state: development

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

DFT-QE Quantum SimStack ASE

Package name: dft-qe

Current state: development (version 1.0)

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

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DFT-Surface

DFT-Surface Quantum SimStack

Package name: dft-surface

Current state: development (version 1.0)

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

DFT-VASP Quantum SimStack

Package name: dft-vasp

Current state: development (version 1.0)

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

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Electrolyte-Screening

Electrolyte-Screening Quantum SimStack ASE

Package name: electrolyte-screening

Current state: development (version 1.0)

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

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EVA

EVA Data Visualization Data Analysis

Package name: EVA (hosted on github.com)

Current state: development

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

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FullProfAPP

FullProfAPP Data Analysis Utilities

Package name: FullProfAPP (hosted on gitlab.com)

Current state: development (version 1.1.0)

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

Galvanicium Data Visualization

Package name: galvanicium (hosted on github.com)

Current state: stable

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

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HELAO

HELAO Lab Automation Active Learning

Package name: HELAO

Current state: development (version 2.1)

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

HierCVAE Generative Model Inverse Design MLMD WP11

Package name: HierCVAE (hosted on github.com)

Current state: development

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

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MADAP

MADAP Data Analysis Data Visualization Utilities

Package name: MADAP (hosted on github.com)

Current state: stable (version 0.11.0)

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

NMRium Data Visualization Data Analysis

Package name: nmrium (hosted on github.com)

Current state: stable

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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OPTIMADE Web Client

OPTIMADE Web Client Materials Cloud Utilities

Package name: optimade-web

Current state: development

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

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PRISMA

PRISMA Data Analysis Utilities

Package name: prisma

Current state: development

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

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DARTS

DARTS Utilities SimStack Data Analysis

Package name: qemu-web-desktop (hosted on gitlab.com)

Current state: stable

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

QM9 SchNet Uncertainty ASE

Package name: qm9-schnet-uncertainty (hosted on github.com)

Current state: development

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

SEI-Model-Active-Learning Active Learning SimStack WP3

Package name: SEI-Active-learning-workflow

Current state: development (version 1.0)

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

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SEI Builder

SEI Builder WP3 Utilities ASE Classical

Package name: SEI-Builder (hosted on github.com)

Current state: development (version 0.1.0)

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

tomato Lab Automation Stakeholder Aurora

Package name: tomato (hosted on github.com)

Current state: development (version 0.2)

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

yadg Lab Automation Stakeholder Aurora

Package name: yadg (hosted on github.com)

Current state: development (version 4.2)

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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