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fuzhuliu's Projects

abiflows icon abiflows

High-throughput calculations with Abinit

atomate icon atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

cgcnn icon cgcnn

Crystal graph convolutional neural networks for predicting material properties.

keras-molecules icon keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

mapidoc icon mapidoc

Public repo for Materials API documentation

ml4chem icon ml4chem

ML4Chem: Machine Learning for Chemistry and Materials

node2vec icon node2vec

Implementation of the node2vec algorithm.

sisso icon sisso

A data-driven method based on compressed-sensing for identifying descriptors for materials properties and functions

sumo icon sumo

Heavyweight plotting tools for ab initio calculations

tpot icon tpot

A Python Automated Machine Learning tool that optimizes machine learning pipelines using genetic programming.

vasp icon vasp

New ASE compliant Python interface to VASP

vaspy icon vaspy

Manipulating VASP files with Python.

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