materials-informatics topic

Things that you should (and should not) do in your Materials Informatics research.

anthony-wang

Predict materials properties using only the composition information!

anthony-wang

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

sedaoturak

Open-source library for analyzing the results produced by ABINIT

abinit

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

aksub99

General purpose tools for high-throughput catalysis

SUNCAT-Center

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

SUNCAT-Center

A machine learning environment for atomic-scale modeling in surface science and catalysis.

SUNCAT-Center

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

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

JaGeo