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effective-pandas

Source code for my collection of articles on using pandas.

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

electrolens

electrolens-examples

electrolens-python

python library for ElectroLens

electstrtheory

Input files and examples of how to use various electronic structure theory methods and packages.

elephas

Distributed Deep learning with Keras & Spark

emd

Empirical Mode Decomposition

empythy

Automated NLP sentiment predictions- batteries included, or use your own data

emsl_basis_set_exchange_local

Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.

ensemble

Ensemble method in machine learning

ensemble-learning

Implementation of weighted majority rule ensemble classifier

entropy_estimators

Estimators for the entropy and other information theoretic quantities of continuous distributions

entropymap

Entropy Map for time series analysis

environ

epsim

Energy Profile Similarity Maps

epw-school-2021

2021 Virtual School on Electron-Phonon Physics and the EPW code

erkale

ERKALE -- HF/DFT from Hel

errorlearn

ML implementation find errors in molecular-mechanics force fields and semi-empirical QM methods.

errviewlib

Library for the ErrView code

espresso

Compiled binaries and sources of Quantum ESPRESSO, redistributed by AdvanceSoft Corp.

estimator-optimize

Tensorflow auto hyper parameters tune library

et-nwchem

Computing electron transfer matrix element using NWChem

evb-qmdff

RPMD and rate constant calculations on black-box potential energy surfaces

exactts

A Fortran program about optimizing the geometry of transition state.

examples-in-python

exatomic

A unified platform for theoretical and computational chemists

excitation-energy-gamess

Provides quantum methods to calculate the excitation energy of molecules

exciting

The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable platform for their research

exciting-plus

Exciting-Plus (https://github.com/toxa81/exciting-plus) + a GW module.