longkunxuluke Goto Github PK

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.

group-wiki

ilff

Force field for ionic liquids.

longkunxuluke.github.io

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

machine-learning-on-materials-research

scikit-learn

scikit-learn: machine learning in Python

set_up

set_up scripts of Michelle Coote group at ANU

simpy

a python package for simulation

sismlpmd

data and model for our SISMLPMD work

sqlzoo-solutions

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

xyz2poscar

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