aiida-gw
AiiDA plugin for automated CP2K GW workflows targeting 2D materials: single-point, relaxation, and G0W0 band-gap calculations with HPC/SLURM support.
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FLAME
A library for atomistic modeling environments: neural network interatomic potentials, minima hopping structure prediction, and exploration of potential energy surfaces.
PyFLAME
An automated workflow for developing neural network interatomic potentials with FLAME, minimizing human intervention in data generation and training.