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acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

algorithms-cuda

parallel algorithm based on cuda

blender-learning

learning blender, create my own blender files

bmsp2017

Demonstration codes for the Replica-Exchange Wang-Landau sampling tutorial lectures

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cp2k

Quantum chemistry and solid state physics software package

cp2k_scripts

cuda_example

Example of CUDA code I wrote for HOOMD-Blue (implementation of a harmonic dihedral potential)

cudamuca

cxc_challenge_1

datamining

learn in datamining

deep-learning-models

Keras code and weights files for popular deep learning models.

deeplearningcoursecodes

deeptime

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

demo-evernote-pyvis-streamlit

dft-exercises

DENSITY FUNCTIONAL THEORY EXERCISES

dynamo

An event-driven particle simulator and visualisation code. Please see the website below for more information.

espresso

The ESPResSo package

examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

feasst

The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo and molecular dynamics methods.

flappybirdrl

Flappy Bird hack using Reinforcement Learning

gnuplot-palettes

Color palettes for gnuplot

gpumd

Graphics Processing Units Molecular Dynamics

graphtime

Encoding of transition probabilities with undirected graphical models

handson-ml

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in python using Scikit-Learn and TensorFlow.

hello-world

hmcwithlammps

hoomd-blue

kymoknot

A software package to identify and locate knots in polymers

lab

A customisable 3D platform for agent-based AI research