Generating charge defect plots with energy correction included.

An open source AutoML toolkit for automate machine learning lifecycle, including feature engineering, neural architecture search, model compression and hyper-parameter tuning.

Deep learning for molecules and materials book

A Fortran code to simulation the non-adiabatic Molecular Dynamics in the Crystal Materials.

An open access book on scientific visualization using python and matplotlib

Sharing the codes

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

Implementation for computing nonradiative recombination rates in semiconductors

Package containing several workflows to compute molecular properties for nanomaterials

Model summary in PyTorch similar to `model.summary()` in Keras

整理 pytorch 单机多 GPU 训练方法与原理

script to generate input files for EPW

Visualize vibrational modes from VASP calculations

A small package to create visualizations of PyTorch execution graphs

README文件语法解读，即Github Flavored Markdown语法介绍

MBeautifier is a MATLAB source code formatter, beautifier. It can be used directly in the MATLAB Editor and it is configurable.

XDATCAR_toolkit- A tool for convert XDATCAR to PDB

Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)

a python class for dealing with VASP WAVECAR.

input and output files for simulation of intraband relaxation with/without SOC in perovskite MAPbI3 in tetragonal phase

Use 3D visualization software Mayavi to visualize VASP POSCAR file.