Abhivega

doped

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

weightbridge

Map (deep learning) model weights between different model implementations.

ploomber

The fastest ⚡️ way to build data pipelines. Develop iteratively, deploy anywhere. ☁️

SevenNet

stopping-bayesian-optimization

Exploring quantitative metrics for when to stop Bayesian optimization

cuda_mace

CUDA implementations of MACE models

computer-science

:mortar_board: Path to a free self-taught education in Computer Science!

rocSOLVER

Next generation LAPACK implementation for ROCm platform

ConfigSpace

Domain specific language for configuration spaces in Python. Useful for hyperparameter optimization and algorithm configuration.

gradio

Build and share delightful machine learning apps, all in Python. 🌟 Star to support our work!

ADAQ-SYM

LovelyPlots

Matplotlib style sheets to nicely format figures for scientific papers, thesis and presentations while keeping them fully editable in Adobe Illustrator.

cosmopolitan

build-once run-anywhere c library

einx

Universal Tensor Operations in Einstein-Inspired Notation for Python.

matscipy

Materials science with Python at the atomic-scale

fast_flops

FLOPS counter for all your GPU benchmarking needs

quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

mpi4jax

Zero-copy MPI communication of JAX arrays, for turbo-charged HPC applications in Python :zap:

vesin

Compute neighbor lists for atomistic systems

CondensedMatterPhysics_PHYS502_UBritishColumbia

mkdocs-material

Documentation that simply works

Perplexica

Perplexica is an AI-powered search engine. It is an Open source alternative to Perplexity AI

natsort

Simple yet flexible natural sorting in Python.

matten

MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials

dftworks

Awesome-Graph-Research-ICML2024

All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.

llama-fs

A self-organizing file system with llama 3

Getting_Started_with_AI_workshop

Jupyter notebooks, jobscripts and other files for the "Getting started with AI on LUMI" workshop

omegaconf

Flexible Python configuration system. The last one you will ever need.

Tutorial-X-ray-from-RSPt

This is a Tutorial on how to calculate X-ray spectra using RSPt and the impurityModel code