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100days-ml-code

100天机器学习 （翻译+ 实操）

ab-initio-tools

Set of tools that can help with the pre- and post-processing of first-principles calculations (primarily QE)

aicon2

AICON2: A program for calculating transport properties quickly and accurately

aiida-wien2k

WIEN2k plug-in for AiiDA workflow management

amset

Electronic transport properties from first-principles calculations

ascii-phonons

Blender extensions for illustrations of phonons

automatic-wannier-flow

Automatic construction of wannier functions for any 3D transition metal based system with or without SOC

automted_qe

Set of Bash and Python scripts for automatization of Quantum ESPRESSO calculations.

bandup

BandUP: Band Unfolding code for Plane-wave based calculations

bayesianoptimization

A Python implementation of global optimization with gaussian processes.

bolltztrap

calculate the transport properties

boltzgnu

BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data

boltzmann

ICCP project 3, Lattice Boltzmann

boltztrap-extraction

Extracting Boltzrap data

boltztrap-plotter

boltztrap2-scripts

bondvalencegraphs

Basic scripts for constructing bond valence network representations of crystal structures and visualizing them

carriercapture.jl

Package to compute trap-assisted electron and hole capture rates in semiconducting compounds

castepconv

CASTEPconv, a tool to automate convergence calculations with CASTEP

cheatsheets

Official Matplotlib cheat sheets

chern_nubmer_calculation

Using different method to calculate Chern number for Haldane model

coffee

Corrections for formation energy and eigenvalues for charged defect simulations

compoundsearch

A repo to help you find if a chemical formula is new or known

computational_physics_n2014301020026

computationalphysics300

computational physics class taught at UNLV (Phys300)

coordinatetransform

A Python script to transform a set of atomic positions between Cartesian and fractional coordinate systems and vice versa.

cp2k

Quantum chemistry and solid state physics software package

cp2k_tools

Codes for preparing/postprocessing CP2K input/output files

cryspy

CrySPY is a crystal structure prediction tool written in Python.

cs205_spring2020

ab initio phonon calculation 2D material