mortlock_19's repositories
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
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.
ilff
Force field for ionic liquids.
longkunxuluke.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
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