DanielYang59

Haoyu (Daniel)'s repositories

DFT_Utility_Scripts

Collection of Handy Scripts for Density Functional Theory (DFT) Calculations (mostly for VASP).

Language:PythonApache-2.0500

cnn4dos

MPhil Project at QUT: Convolutional Neural Networks and Volcano Plots: Screening and Prediction of Two-Dimensional Single-Atom Catalysts

Language:TeXMIT3 3 9

p4vasp

p4vasp, the VASP Visualization Tool

Language:C++GPL-2.0200

atomate2

atomate2 is a library of computational materials science workflows

Language:PythonNOASSERTION000

cat-scaling

Build Catalysts Adsorption Energy Scaling Relations

Language:PythonMIT01 2

LobsterPy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

Language:PythonBSD-3-Clause000

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

Language:Jupyter NotebookBSD-3-Clause000

monty

This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.

Language:PythonMIT000

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

Language:PythonNOASSERTION000

pymatviz

A toolkit for visualizations in materials informatics.

Language:PythonMIT000

tensorflow

An Open Source Machine Learning Framework for Everyone

Language:C++Apache-2.0000

nomad

NOMAD lets you manage and share your materials science data in a way that makes it truly useful to you, your group, and the community.

Language:JavaScriptApache-2.0000

quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Language:PythonBSD-3-Clause000