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100days-ml-code

100天机器学习 （翻译+ 实操）

2020_webinar

abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

abipy

Open-source library for analyzing the results produced by ABINIT

aces

A wrapper for many computational codes of thermal conductivity

analytics-compressed-sensing

SISSO-analytics-compressed-sensing

applied-machine-learning-and-data-science-recipes

Applied Machine Learning & Data Science with Python, R and MATLAB

ascii-phonons

Blender extensions for illustrations of phonons

atomate

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

bayesian-automl

Este es un experimento de un par de horas, probablemente de a poco le empiece a dar forma

beep

Battery evaluation and early prediction

boltzgnu

BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data

boltztrap_tools

BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA

calypso-gap

CALYPSO-GAP the machine learning potentials based Gaussian process regression for multi-species system under high pressure

cctbx_project

Computational Crystallography Toolbox

cif2cell

cif2cell compatible with Python 3+

cif2cell-informal

code

Compilation of R and Python programming codes

combo

COMmon Bayesian Optimization

critic2

Analysis of quantum chemical interactions in molecules and solids.

curie_calculator

Magnetic critical temperature Calculator

decision-tree

Machine learning for classification: data processing to the decision-tree in png + plot the feature importances

descriptors_decisiontree_score

used for getting decisiontree score of descriptors found by SISSO

diagrams-heatmap

Heat map visualizations based on hierarchical clustering and dendrograms.

distribution

Analysis of thermal conductivity calculated from phonopy

elasticpost

POST code for second order elastic constant

extract-thirdorder-forceconstant

extract third order force constants from TDEP output

feature-importance

garnetdnn

This repo implements a web application utilizing a deep neural network to predict the formation energies and stability of garnet crystals.

getkf

get accurate Fermi vectors from wannier output