A Python library that generates static type annotations by collecting runtime types

Home for GSAS-II: crystallographic and diffraction-based structural characterization of materials

Tools to scrape publications & their metadata from pubmed, arxiv, medrxiv, biorxiv and chemrxiv.

Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).

PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integrated with ATAT and CALPHAD modeling. Includes tools for stru…

Torch-native, batchable, atomistic simulations.

The offical source code for [2024 NeurIPS] "Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge"

ORB forcefield models from Orbital Materials

This is a fully functioning implementation of the Spectral Normalized Gaussian Process in PyTorch.

Python package to handle differential scanning calorimetry data

Survival analysis with PyTorch

Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.

Heat-conductivity benchmark test for foundational machine-learning potentials

Code for the paper "Bounce: Reliable High-Dimensional Bayesian Optimization for Combinatorial and Mixed Spaces"

A high-performance framework for solving phonon and electron Boltzmann equations

Read and write TIFF files.

Loads Rigaku XRD data files for analysis and graphing

Scikit-learn compatible library for molecular fingerprints and chemoinformatics

Bayesian Optimization and Design of Experiments

Adaptive Experimentation Platform

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

A package for all physics based/related models

Uncertainty quantification with PyTorch