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ej_calc

Code for calculation of the exchange coupling constants

exchanges

Exchange parameters of Heisenberg model calculation via Green's function approach

gpt_academic

为ChatGPT/GLM提供图形交互界面，特别优化论文阅读/润色/写作体验，模块化设计，支持自定义快捷按钮&函数插件，支持Python和C++等项目剖析&自译解功能，PDF/LaTex论文翻译&总结功能，支持并行问询多种LLM模型，支持chatglm2等本地模型。兼容文心一言, moss, llama2, rwkv, claude2, 通义千问, 书生, 讯飞星火等。

irvsp

Please cite this code as: J. Gao, Q. Wu, C. Persson, Z. Wang, Irvsp: To obtain irreducible representations of electronic states in the VASP, Computer Physics Communications (2021) 107760, https://doi.org/10.1016/j.cpc.2020.107760.

jexchange

jexchange calculates exchange interactions among magnetic sites within the Heisenberg model.

kp_tblg

A relaxed kp model of twisted bilayer graphene

machine-learning-on-materials-research

machine-learning-with-python

Small scale machine learning projects to understand the core concepts . Give a Star 🌟If it helps you. BONUS: Interview Bank coming up..!

matminer_examples

A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

mkm-nh3

mt-cgcnn

NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Prediction

myscripts

Script library mainly about chemical physics.

nonrad

Implementation for computing nonradiative recombination rates in semiconductors

phonopy_vesta

Export Eigenvectors from Phonopy format to VESTA

pyphotonics

quantum-honeycomp

Package to perform tight binding calculation in tight binding models, with a friendly user interface

spin-texture-vasp

Spin Texture contains a C++-code as well as gnuplot scripts for generating and plotting spin textures

stm_2dscan

STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric data from a file with CHGCAR/PARCHG format and then interpolates the data onto specified two-dimensional (2D) slice in an arbitrary xy-plane, which will be saved as a '.png' format file.

structures-of-tm-graphene

sym-modes

Python scripts created by the Materials Theory and Design Group to help with symmetry mode analysis

tb2j

tb2j_examples

Examples for the TB2J code

tb_play

A play ground for PythTb, Kwant, Pybinding and Wannier90 👾, and MORE

tbhcnn

Prototype code of the tight-binding hamiltonian construction neural network model. Check the example_basic_method.py to construct a TB model for the InSe nanoribbon; Check the example_variation_one.py to optimize a given Wannier TB model for 2-D black phosphorus.

thermal-conductivity

Calculating thermal conductivity

tightbinding.jl

This can construct the tight-binding model and calculate energies

vampire-workshop

Resources and files for the advanced vampire workshop

vasp-plot-modes

Code to convert DFPT modes in OUTCAR files to VESTA images