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aiida-core

The official repository for the AiiDA code

awesome-cryoem

A collaborative list of awesome CryoEM (Cryo Electron Microscopy) resources.

awesome-deep-learning

A curated list of awesome Deep Learning tutorials, projects and communities.

awesome-materials-informatics

Curated list of known efforts in materials informatics

awesome-quantum-computing

A curated list of awesome quantum computing learning and developing resources.

awesome-quantumcomputing

This repos records how I grow up in quantum computing.

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

challenges_2021

Discover the ECMWF Summer of Weather Code 2021 challenges!

chase

Chebyshev Accelerated Subspace iteration Eigensolver

classical-simulation-of-gbs

Classical sampling algorithm for Gaussian Boson Sampling.

classical_gbs

classical sampling from a Gaussian Boson sampling distribution using techniques of https://arxiv.org/abs/2010.15595

cotengra

Hyper optimized contraction trees for large tensor networks - compatible with opt_einsum and quimb

ctf

Cyclops Tensor Framework: parallel arithmetic on multidimensional arrays

cw20

2020 Collegeville Workshop on Scientific Software - Developer Productivity

deepobs

DeepOBS: A Deep Learning Optimizer Benchmark Suite

deepqmc

Deep learning quantum Monte Carlo for electrons in real space

deepquantumneuralnetworks

dftk.jl

Density-functional toolkit

dimenet

DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)

distributed-checkpointing-with-docker-containers-in-high-performance-computing

Gustaf Berg and Magnus Brattlöf Bachelor Thesis in Computer Engineering

distributed-pytorch

Distributed, mixed-precision training with PyTorch

dlmatreview

eigensolver_gpu

GPU Eigensolver for symmetric/hermitian matrices.

exciting-chase

Eigen problem solved withChASE

ferminet

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

gentrl

Generative Tensorial Reinforcement Learning (GENTRL) model

grove

Quantum algorithms built using pyQuil.

hpl-ai

An HPL-AI implementation for Fugaku

hpl-gpu

High Performance Linpack for GPUs (Using OpenCL, CUDA, CAL)

hypre

Parallel solvers for sparse linear systems featuring multigrid methods.