materials-science topic

An interactive structure/property explorer for materials and molecules

lab-cosmo

A MATLAB/C++ implementation of solid texture synthesis algorithms for constructing statistically representative 3D microstructure datasets from only 2D data.

davidt0x

Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-channel spectrophotometer, a microcontroller, and an adaptive de...

sparks-baird

Implementation for computing nonradiative recombination rates in semiconductors

mturiansky

Converts the VASP WAVECAR to UNK files for wannier90.

mturiansky

A Python package for adding uncertainties to neural network models of chemical systems.

a-ws-m

High throughput workflow tools for characterizing 2D materials in VASP.

ashtonmv

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

aksub99

A framework for processing adsorption data and isotherm fitting

pauliacomi

Public release of data and code for materials synthesis generation

olivettigroup