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100-days-of-ml-code

100 Days of ML Coding

abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

asetk

Toolkit using the Atomistic Simulation Environment (ASE)

biopandas

Working with molecular structures in pandas DataFrames

biopython

Official git repository for Biopython (converted from CVS)

bringing-old-photos-back-to-life

Bringing Old Photo Back to Life (CVPR 2020 oral)

csmccm

Tools (Python 3 scripts) for dealing with CSM/CCM calculations and parsing the resultant data.

deepks-kit

a package for developing machine learning-based chemically accurate energy and density functional models

dipole-acf

A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function of the total dipole moment data (Dipole-ACF, or DACF). The total dipole moment data were generated from the CP2K ab initio molecular dynamics (AIMD) simulations.

gaussian_tools

kproj

KPROJ: A Band Unfolding Program

lepingkyxk.github.io

personal page

machine-learning-yearning-cn

CHINESE TRANSLATION OF MACHINE LEARNING YEARNING BY ANDREW NG

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

matplotlib

matplotlib: plotting with Python

numpy-cn

NumPy官方中文文档（完整版）

parse_pdb_header

A Python 3 script for parsing the header information of PDB files, such as Experiment Method, Resolution, R_free value and mean B-factor

pdb_cleaner

A Python 3 script for cleaning up the PDB file

pdb_scraper

A web scraper based on Python 3 for extracting information from FirstGlance in Jmol

permutations_checker

A Python 3 script for checking the permutation files generated by the CSM/CCM calculations

pyrovskite

A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.

pyscf_tutorial

python_lectures

A (very) Brief Introduction to Python3

qutip-notebooks

A collection of IPython notebooks using QuTiP: examples, tutorials, development test, etc.

symmetry

Find symmetry point group of molecules

szaboqc

test

a Jupyter notebook test

vasp-script

vasp_tools

Some Python 3 scripts for VASP

vaspkit_manual

VASPKIT_manual markdown source!