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ai-feynman

band-structure

Simple band structure computation for Bravais-lattice materials in Python.

bandstructure

Python module for band structure calculations

beamerthemezurich

A blue beamer theme

boltzgnu

BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data

cdw-unit-cell-generator

Generates the super-cells for high symmetry and randomly distorted coordinates in TMD trilayers

cftb

Crystal-Field Tight-Binding

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cryspy

Website and document: https://tomoki-yamashita.github.io/CrySPY

crystalgan

Learning to Discover Crystallographic Structures with Generative Adversarial Networks

csld

Compressive sensing lattice dynamics

deep-learning-machine-learning-stock

Stock for Deep Learning and Machine Learning

deep-learning-wizard

Open source guides/codes for mastering deep learning to deploying deep learning in production in PyTorch, Python, C++ and more.

deform

A Python HTML form library.

differentiable-atomistic-potentials

Automatically differentiable atomistic potentials for molecular simulations

dpdata

Manipulating DeePMD-kit, VASP, LAMMPS data formats.

effective_mass_tensor

effectivemasstheory

Calculate simple semiconductor properties from effective mass theory using python

effmass

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

elemnet

ElemNet is a 17-layered fully connected network for the prediction of formation energy (enthalpy) from elemental compositions only. This repository contains the model weights and a Jupiter notebook for making predictions using the ElemNet model.

emc

Effective Mass Calculator for Semiconductors

enplot

one-line plotting tool

expresso

Tool to analyze, edit and compare text styles in English -

find_wy

fitsnap

fitsnap-1

Software for generating SNAP machine-learning interatomic potentials

gruneisen-formula

Calculate thermal expansion by using gruneisen formula, based on VASP and Phonopy.

grupy

Python module I used in graduate school for analyzing data from quantum mechanical simulations

handson-ml

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in python using Scikit-Learn and TensorFlow.

handy-vasp-dft-calculations-scripts

Some reading/plotting or data extraction scripts that may become handy when doing DFT calculations with VASP