Pinned Repositories
30dayMakeCppServer
30天自制C++服务器,包含教程和源代码
ActiveLearningFramework
Bachelor Thesis of Meret Unbehaun, Topic: Active Learning strategies for Machine Learned potentials
ai-for-nlp-course
ai-science-training-series
Algorithms
面试刷题:LeetCode, 剑指offer等-用Python语言实现
competition_baselines
开源的各大比赛baseline
hitergelei.github.io
这是我的个人博客
interview_python
关于Python的面试题
Kaggle
参加的数据挖掘竞赛代码
Self-Learning
小白的数据结构,机器学习笔记,相关书籍知识点
hitergelei's Repositories
hitergelei/interview_python
关于Python的面试题
hitergelei/botorch
Bayesian optimization in PyTorch
hitergelei/cace
hitergelei/cphy
Class materials for computational physics course
hitergelei/curator
A flexible workflow for on-the-fly learning of interatomic potential models.
hitergelei/data-resources-for-materials-science
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
hitergelei/DIST-Toolkit
Generate atomic structures for common defects in materials
hitergelei/GPUMD
Graphics Processing Units Molecular Dynamics
hitergelei/LAMMPS_wrapper
hitergelei/lammpstutorials.github.io
LAMMPS tutorials for both beginners and advanced users
hitergelei/MaterialsInformatics
MSE5050/7050 Materials Informatics course at the University of Utah
hitergelei/matlantis-contrib
hitergelei/mdapy
A simple and fast python library to handle the data generated from molecular dynamics simulations
hitergelei/MDBrushAnalysis
Library of Python classes for parsing LAMMPS density profiles and data files, and specifically for post-processing of MD simulations of polymer brushes in equilibrium with solvent vapours.
hitergelei/mlmod
Machine learning package for data-driven modeling and simulation of particle systems, materials, and complex fluids (interfaces with LAMMPS MD package)
hitergelei/Molecular-Dynamics-Simulation
Sample codes for my book on molecular dynamics simulation
hitergelei/nfflr
Neural force field learning toolkit(forward for EAM,tersoff, LJ et al)
hitergelei/painn-sli
This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces"
hitergelei/Parallel-Computing-Cuda-C
hitergelei/PHYS6350-ComputationalPhysics
Lecture notes and code for the course PHYS6350 Computational Physics at the University of Houston
hitergelei/PWMLFF
hitergelei/pyband
band plot using python matplotlib
hitergelei/python-ace
hitergelei/python-codes
Python codes from Learn Molecular Simulations with Python
hitergelei/PythonModifierTemplate
Template for a custom Python modifier which hooks into OVITO
hitergelei/rdfpy
A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
hitergelei/tdep-tutorials
TDEP Tutorials
hitergelei/udlbook
Understanding Deep Learning - Simon J.D. Prince
hitergelei/vasp_ase
hitergelei/wigner-kernels-jax