materials-science topic

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

ncfrey

Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.

ncfrey

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

ncfrey

A Highly Opinionated List of Open Source Materials Informatics Resources

ncfrey

Scientific analysis of nanoscale materials imaging data

pycroscopy

FiPy is a Finite Volume PDE solver written in Python

usnistgov

Curated list of known efforts in materials informatics = modern materials science

tilde-lab

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

pierrehirel

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

lukasturcani

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepchem