Software | Research Software Directory

ChemSpaX: A Python tool for local chemical space exploration

ChemSpaX is a Python package that can be used for local chemical space exploration of any structure. This is done by placing substuents on a pre-defined skeleton. A substituent can be chosen from an existing library and can be attached to the skeleton.

catalysis
Chemistry
python

(Python)
(Shell)

3

13

qec-util

qec-util, supporting the publication: Neural network decoder for near-term surface-code experiments

python
Quantum Computing
quantum error correction
+ 1

(Markdown)
(Other)
(Python)

3

11

surface-sim

surface-sim, supporting the publication: Neural network decoder for near-term surface-code experiments

python
Quantum Computing
quantum error correction
+ 1

(Markdown)
(Other)
(Python)
+ 2

3

11

WRFpy

WRFpy is a python application that provides an easy way to set up, run, and monitor Weather Research and Forecasting simulations

Data Simulation
python

(Python)

4

9

Code supporting the paper: A Bayesian finite-element trained machine learning approach for predicting post-burn contraction

Feed-forward neural network
Machine learning
MATLAB
+ 5

3

8

Clustering Geo-data Cubes

Tool to perform cluster analysis of multi-dimensional geospatial data, running on local or distributed systems.

Big data
geospatial
Machine learning
+ 1

("Jupyter Notebook")
(Python)
(TeX)

7

8

Result Assessment Tool (RAT)

The Result Assessment Tool (RAT) is a free, open-source research toolbox for collecting, analyzing, and evaluating search results.

computer science
Data Analysis
Information Retrieval
+ 6

(CSS)
("Go Template")
(HTML)
+ 5

5

6

Automated xy calibration for 3D printers using a scanner

3D printer
calibration
FDM
+ 11

3

5

Data and code underlying Chapter 4 of the PhD thesis "Advanced Magnetocaloric Regenerators for Heat Pump Applications"

active magnetocaloric regenerator
layered AMR
magnetocaloric heat pump
+ 5

(Other)
(Python)

4

AstronomicAL

An interactive dashboard for visualisation, integration and classification of data using Active Learning.

Active Learning
Classification
Data Analysis
+ 11

(Python)
(TeX)

1

4

SedTRAILS

SedTRAILS is a Lagrangian particle-tracking model for simulating and visualizing coastal sediment pathways and connectivity. Initial public release forthcoming ~February 2026.

Coastal Engineering
coastal processes
connectivity
+ 5

(Python)

2

4

chimp-classifier

The Python package `junglesounds` is a machine learning pipeline for classifying bioacoustic data using machine learning. The pipeline is reusable for other settings and species or vocalization types as long as a certain amount of labeled data has been collected.

audio
Audio processing
bioacoustics
+ 2

("Jupyter Notebook")
(Python)
(Shell)

2

3