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active-learning-md

Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide"

agbi_double_perovskite

DFT optimised crystal structures of Cs2AgBiX6 Double Perovskites | DOI: 10.1021/acsenergylett.6b00471

aimd_toolkit

This a toolkit repository to read, and analysis ab initio molecular dynamics simulations

algorithm_interview_notes-chinese

2018/2019/校招/春招/秋招/算法/机器学习(Machine Learning)/深度学习(Deep Learning)/自然语言处理(NLP)/C/C++/Python/面试笔记

analysis

ascii-phonons

Blender extensions for illustrations of phonons

ase-tutorials

Examples of using the Atomic Simulation Environment

ase_ani

ANI-1 neural net potential with python interface (ASE)

biojazz

Evolve and Design Biochemical Reaction Networks

catkit

General purpose tools for high-throughput catalysis

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

classicalmc

Classical Monte Carlo on Heisenberg model

cntabsorpt

Calculation of intersubband plasmons in doped carbon nanotubes.

combo

crystal_structures

A collection of crystal structures from first-principles simulations

czts-model

Thermodynamic modelling of Cu2ZnSnS4 (CZTS) phase equilibria

deep-learning-from-scratch

Six snippets of code that made deep learning what it is today.

deep-learning-from-scratch-1

『ゼロから作る Deep Learning』のリポジトリ

deeplearning-models

A collection of various deep learning architectures, models, and tips

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dielectric_mixture

A python script for the calculation of the effective dielectric constant for a mixture of two phases

dmfttools

A collection of fortran modules and routines based on SciFortran used in my DMFT or CondMat numerical codes.

effectivemasstheory

Calculate simple semiconductor properties from effective mass theory using python

electronic-structure-calculations-course

Matherials for the course Electronic structure calculations

emc

Effective Mass Calculator for Semiconductors

fssh

Python implementation of Tully's Fewest Switches Surface Hopping

ftcp

FTCP code

gpumd

Graphics Processing Units Molecular Dynamics

graphene_band

Graphene 4-orbital TB band structure calculations

haldane_analog

Figures and results for a magnetic model of Haldane's Honeycomb