hitliaomq

ElasticPOST

POST code for second order elastic constant

ELASTIC3rd

Calculate 3rd order elastic constant.

GenCoef

Generate strain modes and corresponding the coefficients for calculating third-order elastic constants from first principles.

MaterialPOST

Some POST code for materials science

ConvTest

Convergence test in VASP

2020_webinar

dfttk

Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.

dfttk_tutorial

Tutorials for dfttk(https://github.com/PhasesResearchLab/dfttk)

aflow

Python API wrapping the AFLUX API language for AFLOW library.

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

dfttk-old

Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.

domain-wall-construction

python script for domain wall structure construction

enumlib

Derivative structure enumeration library

fireworks

The Fireworks Workflow Management Repo.

hithesis

嗨！thesis！哈尔滨工业大学毕业论文LaTeX模板

hitliaomq.github.io

lsms

LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.

MAST

MAterials Simulation Toolkit for use with pymatgen

MuST

Multiple Scattering Theory code for first principles calculations

PublicationsList

PWMLFF_library

The repository contains DFT datasets, models generated from PWMLFF training, and more.

pyemto

pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

python-ternary

:small_red_triangle: Ternary plotting library for python with matplotlib

s22-06681

Course materials for data visualization and modeling

scikit-opt

Genetic Algorithm, Particle Swarm Optimization, Simulated Annealing, Ant Colony Optimization Algorithm,Immune Algorithm, Artificial Fish Swarm Algorithm, Differential Evolution and TSP(Traveling salesman)

Surface-Defect-Detection

📈 目前最大的工业缺陷检测数据库及论文集 Constantly summarizing open source dataset and critical papers in the field of surface defect research which are of great importance.

url

Minimal URL shortener that can be entirely hosted on GitHub pages.

url_shortener_db