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aiida_core

The official repository for the AiiDA code

data_efficient_grammar

[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation

deep-learning-physics

deepchem

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

eigenvector-eigenvalue-identity

foundations-drl

Implementing the base algorithms of Deep Reinforcement Learning in Python

go-explore

Code for Go-Explore: a New Approach for Hard-Exploration Problems

hands-on-reinforcement-learning-with-python

Hands-On Reinforcement Learning with Python, published by Packt

hartreefockpythonprogram

ibm-quantum-challenge-fall-2021

For IBM Quantum Challenge Fall 2021

molplotly

add-on to plotly which show molecule images on mouseover!

neural-fortran

A parallel neural net microframework

pawpyseed

Parallel C/Python package for numerical analysis of PAW DFT wavefunctions

pygwbse

python workflow for GW-BSE calculation

pyphotonics

pyscf2gfn

Parser code written in Python for using GFn-XTB as a relaxation engine for providing relaxed structures to PySCF directly within the same script

pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

pytorchzerotoall

Simple PyTorch Tutorials Zero to ALL!

qiskit-optimization

Quantum Optimization

recirq

Research using Cirq!

refs_eqa_gsqc

reinforcement-learning

Minimal and Clean Reinforcement Learning Examples

reinforcement-learning-kr

[파이썬과 케라스로 배우는 강화학습] 예제

reinforcementzerotoall

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

tbfit

Tight-binding parameter fitting package (TBFIT) for Slater-Koster method

vaspbaum

BAnd Unfolding Machinery for VASP (VASP-BAUM)

vaspberry

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

xtb-python

Python API for the extended tight binding program package