Support for reading and using pseudopotentials in Julia

Tests for constraint-based metabolic models

Geometry optimization for molecular simulation

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Convenient building of atomic structures

Visualising AtomsBase-compatible structures

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

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

Table of Isotopes for Julians. Interoperable with `PeriodicTable.jl`

EDS spectrum analysis tools within the NeXL toolset

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Little helpers for neural networks in the Knet ecosystem

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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.

Utilities for implementing AtomsCalculators

Julia-side implementation of the Aiida plugin of DFTK

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A package for analyzing molecular dynamics simulations of lipid membranes

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EPMA matrix correction algorithms

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XCrySDen XSF read/write support for Julia

SEM/EDS particle analysis tools

Tools to work with atomic systems