auroraustc

leetcode

LeetCode Solutions: A Record of My Problem Solving Journey.( leetcode题解，记录自己的leetcode解题之路。)

AdaBound

An optimizer that trains as fast as Adam and as good as SGD.

SIMPLE-NN

SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)

qml

QML: Quantum Machine Learning

isopentane_paper_si

Supporting information for the publication about sampling of potential energy surfaces with VR and constrained MD.

n2p2

n2p2 - A Neural Network Potential Package

TensorMol

Tensorflow + Molecules = TensorMol

mctorch

A manifold optimization library for deep learning

dlib

A toolkit for making real world machine learning and data analysis applications in C++

pytorch-custom-cuda-tutorial

Tutorial for building a custom CUDA function for Pytorch

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

DataStructuresAndAlgorithm

SdLBFGS

PyXtal_ml

a Python3 library for ML modeling materials properties

deepchem

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

BP-Neural-Network

一个三层神经网络模板，采用梯度下降算法，支持保存和读取训练好的网络

aiida-core

The official repository for the AiiDA code

mlcpp

Set of examples of ML approaches implemented in C++

O3DFT.jl

Orbital free density functional theory. Ain't no Kohn-Sham orbitals here.

PROFESS

PRinceton Orbital-Free Electronic Structure Software

ofdft-ml

ffr-PWDFT

A poor man's density functional theory program

DFTQuantumDot

Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK

dft-gpu

Plane Wave Density Functional Theory Code for the GPU

PWDFT.jl

Plane wave density functional theory using Julia programming language

RYODFT

Roll-your-own Density Functional Theory

DFTfun_A_density_functional_theory_solver

A matlab implementation of density functional theory, for demonstrative purpose

gdynet

Unsupervised learning of atomic scale dynamics from molecular dynamics.

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

SISSO

A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.