Total number of apps: 26
Available apps
Sorted alphabetically by app id.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.
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
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.
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.
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/).
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.
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).
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.
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.
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.
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.
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.
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.
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.
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.
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.
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
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.
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/).
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.
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.
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.
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
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.
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.
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.