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greekup

hierarchical-clustering

A Python implementation of divisive and hierarchical clustering algorithms. The algorithms were tested on the Human Gene DNA Sequence dataset and dendrograms were plotted.

hierarchicalclustering

Hierarchical Clustering with Dendrograms to find the optimal number of clusters for the customer's data.

high_throughput

Defects based on pycdt and plots for boltztrap and vasp. Jobs submit for Zenobe, manneback, hmem, etc. in Belgium.

hyperband

Tuning hyperparams fast with Hyperband

keras

Deep Learning for humans

keras-io

Keras documentation, hosted live at keras.io

kg4vasp

Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP

kproj

KPROJ: A Band Unfolding Program

ladytools

LAttice DYnamic tools

machinelearning

My blogs and code for machine learning. http://cnblogs.com/pinard

macrodensity

Analyse VASP density & potential grids using python

mast-ml

MAterials Simulation Toolkit for Machine Learning (MAST-ML)

matminer

data mining for Materials Science

mdcthermalc

A software to calculate thermal conductivity quickly and accurately

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

mendeleev

This python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

mpinterfaces

Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).

papers-1

Full data of our published papers

periodic_nbo

Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry

perovskite_ml

phonon_bandplot

Plot phonon band structure and fix the ordering problem in Phonopy

phonon_unfolding

A Fortran90 program for unfolding phonon dispersions

phonopy

Phonon code

plotting_scripts

proteins-stability

Feature Selection Stability and Double cross validation of protein ranks and signatures

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

python-atat

Python wrappers for the Alloy Theoretic Automated Toolkit

python-knowledge-handbook

Python Knowledge Handbook by Python数据之道， website： http://liyangbit.com/

python-machine-learning-book-2nd-edition

The "Python Machine Learning (2nd edition)" book code repository and info resource