materials-informatics topic

A Bayesian global optimization package for material design ｜ Adaptive Learning | Active Learning

Bin-Cao

Graph deep learning library for materials

materialsvirtuallab

RadonPy is a Python library to automate physical property calculations for polymer informatics.

RadonPy

SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)

xiaohang007

A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials

lamm-mit

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

JuDFTteam

A software for automating materials science computations

molmd

Python package to analyse the structural dynamics of perovskites

WMD-group

Generative materials benchmarking metrics, inspired by guacamol and CDVAE.

sparks-baird

polyGNN is a Python library to automate ML model training for polymer informatics.

Ramprasad-Group