Haoyu (Daniel)'s Projects
atomate2 is a library of computational materials science workflows
Build Catalysts Adsorption Energy Scaling Relations
MPhil Project at QUT: Convolutional Neural Networks and Volcano Plots: Screening and Prediction of Two-Dimensional Single-Atom Catalysts
GitHub Profile Repo
Collection of Handy Scripts for Density Functional Theory (DFT) Calculations (mostly for VASP).
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
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.
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.
p4vasp, the VASP Visualization Tool
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.
A toolkit for visualizations in materials informatics.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
An Open Source Machine Learning Framework for Everyone