qzhu2017

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https://qzhu2017.github.io

Qiang Zhu's repositories

PyXtal

A code to generate atomic structure with symmetry

Language:PythonMIT230 12 240

Numerical-Optimization

This is a course material for numerical optimization to be taught in summer 2020

Language:Jupyter Notebook36 4 1

RDF

A code to compute the radial distribution function

Language:Python19 2 2

PyXtal_ml

a Python3 library for ML modeling materials properties

Language:PythonMIT11 4 48

XRD

X-ray diffraction calculations

Language:Jupyter NotebookMIT7 1 33

PyXtal_symmetry_relation

Group-subgroup symmetry relation applied to phase transition

Language:Jupyter NotebookMIT5 10

Phys467

Lecture notes for Phys467 in UNLV

Language:TeX4 10

auto-phonon

Automated Phonon Calculation

Language:PythonMIT1 10

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

Language:PythonMIT1 10

ML-Schrodinger

Machine learning of Schrodinger equation

Language:Jupyter Notebook1 1 5

Optimization

A collection of optimization algorithms

Language:Python1 2 2

pyxtal_step

A plug-in for PyXtal in a SEAMM flowchart

Language:PythonMIT040

acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

Language:PythonGPL-3.0010

Aspirin

A trial open research project

Language:PythonMIT01 5

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

Language:C++LGPL-3.0020

Homepage

Jiaxuan Li's Homepage

Language:CSSMIT010

hstools

Spherical harmonic shape descriptors for molecular isosurfaces

Language:PythonGPL-3.0010

nptel-iitkgp

Basic files and instruction for NPTEL HDD setup.

Language:PHP010

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.

Language:HTMLMIT010