Lists (10)
Stars
python simulation interface for molecular modeling
Continuous symmetry measures (CSM) of electronic wave function
Flexible storage of chemical topology for molecular simulation
A scikit-learn-compatible library for estimating prediction intervals and controlling risks, based on conformal predictions.
Open-source implementation of AlphaEvolve
Analytic point group algebra for molecular symmetry operations.
Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary
Command line tools for working with MyST Markdown.
A clean book theme for scientific explanations and documentation with Sphinx
Free monospaced font with programming ligatures
The iconic SVG, font, and CSS toolkit
Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intensities from force constants.
Examples and guides for using the OpenAI API
Lightweight coding agent that runs in your terminal
ndarray: an N-dimensional array with array views, multidimensional slicing, and efficient operations
Build and publish crates with pyo3, cffi and uniffi bindings as well as rust binaries as python packages
Making {revtex4-1} less annoying for quantum info since 2015.
LaTeX class for submissions to the American Chemical Society (ACS), and BibTeX styles for all ACS journals