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numba

NumPy aware dynamic Python compiler using LLVM

numba-scipy

numba_scipy extends Numba to make it aware of SciPy

optimade-tutorial-exercises

Tutorial exercises for the OPTIMADE API

optimization-benchmark

A high-dimensional property predictor framed as a pseudo-materials discovery benchmark with fake compositional (linear) and "no-more-than-X-components" (non-linear) constraints.

packaging_tutorial

https://packaging.python.org/tutorials/packaging-projects

packing-generation

Hard-sphere packing generation with the Lubachevsky–Stillinger, Jodrey–Tory, and force-biased algorithms and packing post-processing.

palette-dft-relaxation-surrogate

Pallete image processing models (e.g. JPEG restoration, inpainting), adapted to act as a surrogate model for density functional theory (DFT) relaxation of crystal structures and structure prediction.

palette-image-to-image-diffusion-models

Unofficial implementation of Palette: Image-to-Image Diffusion Models by Pytorch

piro

Software for evaluating pareto-optimal synthesis pathways

pretrained-microscopy-models

pyscaffold

🛠 Python project template generator with batteries included

pyspqr

Python wrapper for the sparse QR decomposition in SuiteSparseQR.

pytorch

Tensors and Dynamic neural networks in Python with strong GPU acceleration

robocrab

Predict materials properties using composition and/or structure.

robocrystallographer

Automatic generation of crystal structure descriptions.

self-driving-lab-demo

Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-channel spectrophotometer, a microcontroller, and an adaptive design algorithm, as well as extensions to liquid- and solid-based color matching demos.

shap-hypetune

A python package for simultaneous Hyperparameters Tuning and Features Selection for Gradient Boosting Models.

sikulix4python

Use SikuliX from real Python via py4j

souschef

Library to easily manipulate conda recipes.

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

techblick-robotics-ai-notes

teststabilityml

uncertainty-toolbox

A python toolbox for predictive uncertainty quantification, calibration, metrics, and visualization

vickershardnessprediction

Predicting load dependent Vickers hardness

xtal2png

Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.

xtal2png-feedstock

A conda-smithy repository for xtal2png.

xtal2png-imagen-pytorch-notebooks

Saving notebooks as I run them, even if I might not end up using them for a manuscript and especially to preserve history when I overwrite them.