Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside …

A toolkit for visualizations in materials informatics.

Extension for Scikit-learn is a seamless way to speed up your Scikit-learn application

Prefect is a workflow orchestration framework for building resilient data pipelines in Python.

This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"

Deepchecks: Tests for Continuous Validation of ML Models & Data. Deepchecks is a holistic open-source solution for all of your AI & ML validation needs, enabling to thoroughly test your data and mo…

☁️ Build multimodal AI applications with cloud-native stack

A curated list of awesome open source libraries to deploy, monitor, version and scale your machine learning

A curated list of awesome open source libraries to deploy, monitor, version and scale your machine learning

A Python package to compute similarities between molecules and structures

🔎 Super-scale your images and run experiments with Residual Dense and Adversarial Networks.

🪄 Turns your machine learning code into microservices with web API, interactive GUI, and more.

An interactive structure/property explorer for materials and molecules

ase interface for Quantum Espresso

Curated list of known efforts in materials informatics

python module to manipulate text, strings and list of strings

A rehaul of the glosim code, adding new features and removing many unused ones.

Draws chemicals in Blender using common input formats (smiles, molfiles, cif files, etc.)

An embeddable webGL graph visualization library.

An embeddable webGL molecule viewer and file format converter.

Turn-key solutions for the Materials Cloud

100 numpy exercises (with solutions)

A Python script to transform a set of atomic positions between Cartesian and fractional coordinate systems and vice versa.

libfp is a library for calculating crystalline fingerprints and measuring similarities of materials.