Pinned Repositories
AIMD
This is a set of Matlab scripts that can plot MSD graph and calculate the diffusivity using XDATCAR files from VASP
Data-Science-Cheatsheet
A helpful 4-page data science cheatsheet to assist with exam reviews, interview prep, and anything in-between.
Determine-the-initial-structure-of-c-LLZO
DynaPhoPy
Phonon anharmonicity analysis from molecular dynamics
enumlib-feedstock
A conda-smithy repository for enumlib.
handson-ml2
A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.
lattice_mc
Lattice gas Monte Carlo simulation code
polyhedral-analysis
python_for_data_analysis_2nd_chinese_version
《利用Python进行数据分析·第2版》
VaspVib2XSF
Visualize vibrational modes from VASP calculations
yu-yang-sjtu's Repositories
yu-yang-sjtu/AIMD
This is a set of Matlab scripts that can plot MSD graph and calculate the diffusivity using XDATCAR files from VASP
yu-yang-sjtu/lattice_mc
Lattice gas Monte Carlo simulation code
yu-yang-sjtu/Machine-Learning-with-Python
Practice and tutorial-style notebooks covering wide variety of machine learning techniques
yu-yang-sjtu/MachineLearning_Python
机器学习算法python实现
yu-yang-sjtu/mse-machinelearning-notebooks
Machine Learning Introduction for a Material Scientist
yu-yang-sjtu/polyhedral-analysis
yu-yang-sjtu/python_for_data_analysis_2nd_chinese_version
《利用Python进行数据分析·第2版》
yu-yang-sjtu/VaspVib2XSF
Visualize vibrational modes from VASP calculations
yu-yang-sjtu/Data-Science-Cheatsheet
A helpful 4-page data science cheatsheet to assist with exam reviews, interview prep, and anything in-between.
yu-yang-sjtu/Determine-the-initial-structure-of-c-LLZO
yu-yang-sjtu/DynaPhoPy
Phonon anharmonicity analysis from molecular dynamics
yu-yang-sjtu/enumlib-feedstock
A conda-smithy repository for enumlib.
yu-yang-sjtu/handson-ml2
A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.
yu-yang-sjtu/kinisi
yu-yang-sjtu/m3gnet
Materials graph network with 3-body interactions.
yu-yang-sjtu/maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
yu-yang-sjtu/matador
⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
yu-yang-sjtu/mpmorph
MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.
yu-yang-sjtu/native-defects-in-llzo
yu-yang-sjtu/phonon_neutron
Tools to compare neutron scattering data with phonon calculations (MD or Frozen Phonons)
yu-yang-sjtu/PhononFlow
A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
yu-yang-sjtu/PPR-Phonon-Participation-Ratio
Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and delocalization.
yu-yang-sjtu/pycdt
yu-yang-sjtu/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.
yu-yang-sjtu/rdfpy
rdfpy is a Python module for fast computation of 2D and 3D radial distribution functions.
yu-yang-sjtu/sGDML
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
yu-yang-sjtu/sitator
Unsupervised landmark analysis for jump detection in molecular dynamics simulations.
yu-yang-sjtu/site-analysis
Tools for analysing molecular dynamics simulations using site occupations
yu-yang-sjtu/supercell
The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
yu-yang-sjtu/XDATCAR_toolkit
XDATCAR_toolkit- A tool for convert XDATCAR to PDB