Pinned Repositories
abinitio-methods
Lecture materials for: Ab initio methods in solid state physics.
awesome-chatgpt-prompts-zh
ChatGPT 中文调教指南。各种场景使用指南。学习怎么让它听你的话。
BZViewer
Given reciprocal lattice vectors, construct a three dimensional Brillouin Zone.
CarrierCapture.jl
Package to compute trap-assisted electron and hole capture in semiconducting compounds
CrystaLLM
A Large Language Model of the CIF format for Crystal Structure Generation
Defect-Formation-Calculation
Machine-learning-on-materials-research
nrf77
Numerical Recipes in FORTRAN 77 with files from diskette v1.0 and v1.1
phonon_bandplot
Plot phonon band structure and fix the ordering problem in Phonopy
pydefect
Automatic constructor of point-defect enveironment, and analyzer of calculation results
wangvei's Repositories
wangvei/CrystaLLM
A Large Language Model of the CIF format for Crystal Structure Generation
wangvei/3Dmol.js
WebGL accelerated JavaScript molecular graphics library
wangvei/atomgpt
AtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design
wangvei/Awesome-Crystal-GNNs
This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials
wangvei/beautiful-atoms
Python module for drawing and rendering beautiful atoms and molecules using Blender.
wangvei/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
wangvei/C-Plus-Plus
Collection of various algorithms in mathematics, machine learning, computer science and physics implemented in C++ for educational purposes.
wangvei/dxtb
Efficient And Fully Differentiable Extended Tight-Binding
wangvei/flang
Flang is a Fortran language front-end designed for integration with LLVM.
wangvei/forsolver
ForSolver - linear and nonlinear solvers
wangvei/fortran-lapack
Modularized Fortran LAPACK implementation
wangvei/GaN_Point_Defect_Investigation_with_DFT_VASP-PyDefect
Point Defects Formation Energy Calculation of GaN - using VASP (DFT) and PyDefect
wangvei/imgui_bundle
Dear ImGui Bundle: easily create ImGui applications in Python and C++. Batteries included!
wangvei/iRASPA-QT
iRASPA for linux and windows
wangvei/lfortran
Official main repository for LFortran
wangvei/llm.c
LLM training in simple, raw C/CUDA
wangvei/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
wangvei/mala
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
wangvei/matten
MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
wangvei/mdapy
A simple and fast python library to handle the data generated from molecular dynamics simulations
wangvei/ml-cpp
Machine learning C++ code
wangvei/mlpack
mlpack: a fast, header-only C++ machine learning library
wangvei/oneMKL
oneAPI Math Kernel Library (oneMKL) Interfaces
wangvei/PiezoTensorNet
Code of PiezoTensorNet Streamlit application
wangvei/pmp-library
The Polygon Mesh Processing Library
wangvei/puppy
phonon unfolding and projections
wangvei/pymatgen-analysis-defects
Defect analysis modules for pymatgen
wangvei/PyTASER
Python package to simulate differential absorption spectra of crystals from first principles
wangvei/smatool
Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials at both zero and finite temperatures
wangvei/symfc
Generate symmetrized force constants