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ace-team-dlstudy

Study materials about "Deep Learning for Molecular Applications".

alamode_tutorial

Tutorial files for alamode

automaticdefect

cf_clusterspy

A simple stand alone code, designed for comparing structures of two different molecules or clusters.

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

ch485---artificial-intelligence-and-chemistry

CH485 - Artificial Intelligence and Chemistry

ch485_ai_chemistry

This repository includes weekly reports submitted as in-class assignment of 2018 CH485

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

dft-book

A book on modeling materials using VASP, ase and vasp

doped

Collection of Python modules & functions to perform and process solid-state defect calculations

effectivemasstheory

Calculate simple semiconductor properties from effective mass theory using python

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

electron-zmq-py-toy

Toy example in which electron communicates with python with ZeroMQ

emc

Effective Mass Calculator for Semiconductors

gans-tutorial

This repository contains a tutorial about GAN's. I have mainly used Vanilla GAN, DCGAN, CDCGAN, and pix2pix models in my tutorials.

gcn-gan-for-weighted-dynamic-networks

GCN-GAN: A Non-linear Temporal Link Prediction Model for Weighted Dynamic Networks

gcn-gan-pytorch

A pytorch implemention of GCN-GAN for temporal link prediction.

gdynet

Unsupervised learning of atomic scale dynamics from molecular dynamics.

graph-neural-networks

iprpy-demos

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

matgl

Graph deep learning library for materials

moleculargnn_smiles

The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

molgpt

my_projects

pyfit-ff

PYFIT-FF is a tool for training feed-forward artificial neural network (NN) interatomic potentials to interpolate between density functional theory energy predictions

pyiron-nist-workshop

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

sgcnn

Slab graph convolutional neural networks for predicting surface-related material properties