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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.

incar

A generic INCAR file for the density functional theory package VASP

kinisi

lattice_mc

Lattice gas Monte Carlo simulation code

m3gnet

Materials graph network with 3-body interactions.

machine-learning-with-python

Practice and tutorial-style notebooks covering wide variety of machine learning techniques

machinelearning_python

机器学习算法python实现

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

matador

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

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.

mse-machinelearning-notebooks

Machine Learning Introduction for a Material Scientist

mse_machine_learning_workshop

native-defects-in-llzo

phonon_neutron

Tools to compare neutron scattering data with phonon calculations (MD or Frozen Phonons)

phononflow

A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.

polyhedral-analysis

ppr-phonon-participation-ratio

Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and delocalization.

pycdt

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_for_data_analysis_2nd_chinese_version

《利用Python进行数据分析·第2版》

rdfpy

rdfpy is a Python module for fast computation of 2D and 3D radial distribution functions.

sgdml

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

sitator

Unsupervised landmark analysis for jump detection in molecular dynamics simulations.

site-analysis

Tools for analysing molecular dynamics simulations using site occupations

supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.