wexlergroup/FreeBird.jl: v0.3.0

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

Read full text
Authors: Ray Yang, Junchi Chen, Robert Wexler, Eyob Tewelde, a-v-hooper
DOI: 10.5281/zenodo.17727689
Cited by: 0

Abstract

FreeBird v0.3.0 Diff since v0.2.2 New features (no breaking changes) Introduced PyMLPotential to load in ASE-compatible machine-learned interatomic potentials (MLIPs). Introduced MLIPAtomWalkers that can be used with PyMLPotential calculators. Added documentation to explain how to use MLIPs in FreeBird.jl. Implemented interacting_energy and frozen_energy methods for MLIP potentials. Implemented MC_mixed_moves! for MLIP workflows. Merged pull requests: Feature/ml uma (#123) (@junchichen21) MLIPs in FreeBird (#124) (@yangmr04)

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
29 January 2026