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pymatgen Public
Forked from materialsproject/pymatgenPython Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
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mace Public
Forked from ACEsuit/maceMACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Python Other UpdatedJan 10, 2026 -
aviary Public
The Wren sits on its Roost in the Aviary.
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dara Public
Forked from idocx/daraDARA: Data-driven automated Rietveld analysis for powder XRD phase search and refinement
Python MIT License UpdatedNov 7, 2025 -
torch-sim Public
Forked from TorchSim/torch-simTorch-native, batchable, atomistic simulations.
Python MIT License UpdatedOct 18, 2025 -
Ax Public
Forked from facebook/AxAdaptive Experimentation Platform
Python MIT License UpdatedAug 27, 2025 -
botorch Public
Forked from meta-pytorch/botorchBayesian optimization in PyTorch
Jupyter Notebook MIT License UpdatedAug 18, 2025 -
apical Public
Investigation of structural dependencies of cuprates on the apical and in-plane distances
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ornstein-zernike Public
Machine Learning to infer improved closure relationships for the Ornstein-Zernike equation
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bofire Public
Forked from experimental-design/bofireExperimental design and (multi-objective) bayesian optimization.
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedApr 16, 2025 -
comprhys.github.io Public
Forked from alshedivat/al-folio[WIP] Personal-Portfolio-Page
HTML MIT License UpdatedAug 5, 2024 -
roost Public archive
Representation Learning from Stoichiometry
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morbo Public
Forked from facebookresearch/morboMulti-Objective Bayesian Optimization over High-Dimensional Search Spaces
Python MIT License UpdatedOct 3, 2022 -
EleMD Public
A minimal implementation of the Element-Movers-Distance using modular libraries.
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espresso Public
Forked from espressomd/espressoThe ESPResSo package
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