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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-fr…
Map (deep learning) model weights between different model implementations.
The fastest ⚡️ way to build data pipelines. Develop iteratively, deploy anywhere. ☁️
Exploring quantitative metrics for when to stop Bayesian optimization
🎓 Path to a free self-taught education in Computer Science!
Next generation LAPACK implementation for ROCm platform
Domain specific language for configuration spaces in Python. Useful for hyperparameter optimization and algorithm configuration.
Build and share delightful machine learning apps, all in Python. 🌟 Star to support our work!
Matplotlib style sheets to nicely format figures for scientific papers, thesis and presentations while keeping them fully editable in Adobe Illustrator.
Universal Tensor Operations in Einstein-Inspired Notation for Python.
Materials science with Python at the atomic-scale
FLOPS counter for all your GPU benchmarking needs
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Zero-copy MPI communication of JAX arrays, for turbo-charged HPC applications in Python ⚡
Perplexica is an AI-powered search engine. It is an Open source alternative to Perplexity AI
Simple yet flexible natural sorting in Python.
MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.
A self-organizing file system with llama 3
Jupyter notebooks, jobscripts and other files for the "Getting started with AI on LUMI" workshop
Flexible Python configuration system. The last one you will ever need.
This is a Tutorial on how to calculate X-ray spectra using RSPt and the impurityModel code
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Updated Jun 20, 2024