warmshawn Goto Github PK

100-days-of-ml-code-chinese-version

Chinese Translation for Machine Learning Infographics

akai-kkr-hea-examples

allm

ALLM: Active Learning for Accelerated Design of Layered Materials

ase-esamples

ase_vasp_bandstructure

Python script incoporating ASE libraries. Take an initial crystal structure and perform the steps outilined in http://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure to get a band plot.

atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

atsim-potentials

Tools and python module to assist in tabulation of pair and EAM potentials for atomistic simulation.

avogadro

Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

bands4vasp

bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi surfaces, Fermi vectors and spectral functions.

bandstructure

Python module for band structure calculations

bandstructure-1

Scripts for electronic band structure

bandstructure_with_colors

band structure with colormaps

bandstructureplots

Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.

blog

calicompari

Compares wavelength calibrations between two spectrum

coreshell

Implementing the core-shell model for a Calcite system. Moltemplates and inputfiles for LAMMPS

dislopy

Richard Skelton's code for dislocations

elasticpost

POST code for second order elastic constant

electronic-structure-visualization

Visualizations

examples-of-web-crawlers

一些非常有趣的python爬虫例子,对新手比较友好,主要爬取淘宝、天猫、微信、豆瓣、QQ等网站。(Some interesting examples of python crawlers that are friendly to beginners. )

ezff

fastpso

Fast parallel Particle Swarm Optimization package for Python

fftool

Tool to build force field input files for molecular simulation.

fluidfreeenergyforlammps

Fluid-phase Free-energy Calculation package for LAMMPS

freud

Powerful, efficient particle trajectory analysis in scientific Python.

fugroup

gb-dislocation-interaction-lammps

Repository for the bicrystal simulations in LAMMPS used to study GB-Dislocation interaction in FCC and BCC metals

gears

Game-Engine Assisted Research framework for Scientific computing (GEARS) in Virtual Reality

gears-ar

Class room AR experience for learning Molecular Structures reasearched at CACS USC

github520

:kissing_heart: 让你“爱”上 GitHub，解决访问时图裂、加载慢的问题。（无需安装）