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abipy

Open-source library for analyzing the results produced by ABINIT

aisoccer-3d

approxd.jl

B-splines and linear approximators in multiple dimensions for Julia

bandstructureplots

Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.

config

config-1

configuration

cxx.jl

The Julia C++ Interface

dmft_withjulia

DMFT with CTQMC. The Dynamical Mean Field Theory (DMFT) with the continuous-time auxiliary-field Quantum Monte Carlo method with Julia 1.0.0.

e3nn

A modular framework for neural networks with Euclidean symmetry

ecalj

The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo). See the README.md;

egnn

egnn-pytorch

Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch

elemental

Distributed-memory dense and sparse-direct linear algebra and optimization

emmet

Be a master builder of databases of material properties. Avoid the Kragle.

equiformer-pytorch

Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein folding

fortranfiles.jl

Julia support for reading/writing Fortran unformatted files

freeu

FreeU: Free Lunch in Diffusion U-Net

graddft

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

hdf5.jl

Saving and loading data in the HDF5 file format

ktx-macro

ktx 취소표 예약 도구 - chrome extension

materials_discovery

metropolis-hastings-gans

model-zoo

Please do not feed the models

mxmnet

Source code for our paper "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

neuralquantum.jl

Neural-Network representation of Quantum Systems

nnpops

High-performance operations for neural network potentials

ocp

https://opencatalystproject.org/

online-cv

Hongkee Yoon's CV page

physnet

Code for training PhysNet models