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akmc

allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

atomistic.jl

Package that provides a integrated Julia workflow for molecular dyanmics simulations.

atomisticcomposableworkflows

Provide easy-to-use CESMIX-aligned case studies. Integrate the latest developments of the Julia atomistic ecosystem and state-of-the-art tools.

atomisticqois.jl

Methods for computing expectation-valued quantities of interest (QoIs) from molecular dynamics simulation.

cairn.jl

Enhanced sampling algorithms for the active learning of machine learning interatomic potentials (ML-IPs), implemented in Julia.

cesmix

electronicstructure.jl

exasim

Exasim: Generating Discontinuous Galerkin Codes For Extreme Scalable Simulations

fitsnap

Software for generating SNAP machine-learning interatomic potentials

fluxutils.jl

hackathontemplate

halide

a language for fast, portable data-parallel computation

interatomicbasispotentials.jl

Extension of InteratomicPotentials.jl that contains machine learning potentials.

interatomicpotentials.jl

Contains methods and types for a variety interatomic potentials.

julia

The Julia Programming Language

lammps

Public development project of the LAMMPS MD software package

lammps.jl

mdp

mlp

A Julia package for fitting ML potentials

nestedtasks.jl

open-catalyst-dataset

Workflow for creating and analyzing the Open Catalyst Dataset

pod

pod-examples

POD fitting and MD examples to supplement the LAMMPS implementation

potentiallearning.jl

PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamic workflows.

potentialuq.jl

Perform UQ for learned potentials

tapirbenchmarks.jl

tapirbenchmarks2.jl

tapirschedulers.jl