longkunxuluke

ase_tools

Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.

chemprop

Message Passing Neural Networks for Molecule Property Prediction

coursera-deep-learning-specialization

Notes, programming assignments and quizzes from all courses within the Coursera Deep Learning specialization offered by deeplearning.ai: (i) Neural Networks and Deep Learning; (ii) Improving Deep Neural Networks: Hyperparameter tuning, Regularization and Optimization; (iii) Structuring Machine Learning Projects; (iv) Convolutional Neural Networks; (v) Sequence Models

Coursera_Answers

My solutions to the assignments in Coursera courses

deep_md

some jupyter notebooks from deep_md workshop

deepmd-kit

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

EnergyLeveller

A python script to plot an energy level diagram from an input file.

fftool

Tool to build force field input files for molecular simulation.

geomConvert

A python utility to convert between XYZ and Z-matrix geometries.

SISMLPMD

data and model for our SISMLPMD work

longkunxuluke/SISMLPMD

data and model for our SISMLPMD work

longkunxuluke/ase_tools

Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.

longkunxuluke/chemprop

Message Passing Neural Networks for Molecule Property Prediction

longkunxuluke/coursera-deep-learning-specialization

Notes, programming assignments and quizzes from all courses within the Coursera Deep Learning specialization offered by deeplearning.ai: (i) Neural Networks and Deep Learning; (ii) Improving Deep Neural Networks: Hyperparameter tuning, Regularization and Optimization; (iii) Structuring Machine Learning Projects; (iv) Convolutional Neural Networks; (v) Sequence Models

longkunxuluke/Coursera_Answers

My solutions to the assignments in Coursera courses

longkunxuluke/deep_md

some jupyter notebooks from deep_md workshop

longkunxuluke/deepmd-kit

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

longkunxuluke/EnergyLeveller

A python script to plot an energy level diagram from an input file.

longkunxuluke/fftool

Tool to build force field input files for molecular simulation.

longkunxuluke/geomConvert

A python utility to convert between XYZ and Z-matrix geometries.

longkunxuluke/group-wiki

longkunxuluke/ilff

Force field for ionic liquids.

longkunxuluke/longkunxuluke.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

longkunxuluke/Machine-learning-on-materials-research

longkunxuluke/scikit-learn

scikit-learn: machine learning in Python

longkunxuluke/set_up

set_up scripts of Michelle Coote group at ANU

longkunxuluke/simpy

a python package for simulation

longkunxuluke/sqlzoo-solutions

Solutions to the challenges on http://sqlzoo.net

longkunxuluke/xyz2POSCAR

This script converts the xyz format files into POSCAR for VASP calculation