Geometry optimization for molecular simulation

-

Package providing base types for representing/manipulating periodic crystal structures.

Convenient building of atomic structures

Visualising AtomsBase-compatible structures

Julia implementation of the ISOKANN algorithm for the computation of invariant subspaces of Koopman operators

A common interface for different laser types

-

-

-

-

Little helpers for neural networks in the Knet ecosystem

-

-

Julia wrapper for the MDLovoFit package

Empirical interatomic potentials with Julia, AtomsBase and AtomsCalculators

-

Repository that containts climate relevant ML datasets from the Climate Modeling Alliance.

Julia-side implementation of the Aiida plugin of DFTK

Utilities for implementing AtomsCalculators

This package could handle the interaction with Quantum ESPRESSO software

Format Quantum ESPRESSO input files

Parses the input/output files of Quantum ESPRESSO to extract data

Romeo Occupation Matrix Energy Optimizer for DFT

A package for analyzing molecular dynamics simulations of lipid membranes

-

The command-line interface of Express.jl

Tools to work with atomic systems

XCrySDen XSF read/write support for Julia

Reader for CASTEP output/input files implemented in Julia, with some writing/updating capability as well.

A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO

-

All wannier related calculations, manipulations and visualizations.

Graphical interface for BiochemicalAlgorithms.jl