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Create, manage, and run Jupyter notebooks with their dependencies
Free energy calculators by Bayesian-inspired nested sampling and other integration techniques
A collection of PyTorch matrix functions.
physica: vectors, fields, differentials, derivatives, Dirac brakets, tensors, and more. See examples in the manual PDF.
An implementation of the scaling-and-squaring algorithm for matrix exponentials and their Fréchet derivatives in Pytorch.
train and use graph-based ML models of potential energy surfaces
Configurable HTML, Vue, Svelte, Astro, Angular, Jinja, Twig, Nunjucks and Vento formatter with dprint integration.
A library for efficient similarity search and clustering of dense vectors.
Vite plugin to enable Deno resolution inside vite.
Blazing fast linter for JavaScript and TypeScript written in Rust
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.
A pymatgen addon for parsing Quantum ESPRESSO files
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
Glossarium is a simple typst glossary.
Python library for serializing any arbitrary object graph into JSON. It can take almost any Python object and turn the object into JSON. Additionally, it can reconstitute the object back into Python.
Ray is an AI compute engine. Ray consists of a core distributed runtime and a set of AI Libraries for accelerating ML workloads.
Computing representations for atomistic machine learning
VSCode extension to explore and visualize HDF5 files
GRACE models and gracemaker (as implemented in TensorPotential package)
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.