TM-Spec: a declarative YAML metalanguage for reproducible atomistic calculations
TM-Spec: a declarative YAML metalanguage for reproducible atomistic calculations
TM-Spec (Third Matter Specification) is a YAML/JSONL metalanguage and reference toolchain for describing structures, defects, magnetic state, environment, reaction networks, DFT/MLIP calculations, workflows, sanity gates, and provenance of atomistic simulations in a single human-readable, schema-validated document. It is designed for paper Supporting Information, ephemeral cloud compute, and cross-code reproducibility (Quantum ESPRESSO, CP2K, ABACUS, GPAW, MACE, CHGNet).
If you use TM-Spec in academic work, please cite it using the metadata below.
paper SI, NEB, NOMAD, JSON Schema, Fe-S minerals, umbrella sampling, YAML, DFT, machine-learning interatomic potentials, reproducibility, molecular dynamics, metadynamics
paper SI, NEB, NOMAD, JSON Schema, Fe-S minerals, umbrella sampling, YAML, DFT, machine-learning interatomic potentials, reproducibility, molecular dynamics, metadynamics
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