Added 2D TMDs NEB benchmark and docs updates #325
+685
−60
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Summary
Adds a new NEB benchmark for oxygen adatom diffusion on 2D TMDs (MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2).
Includes calculation workflows, analysis metrics/tables, and the Dash app entry, plus user guide documentation and model registry updates.
Linked issue
Resolves #303
Progress
Testing
Tested on CUDA with:
mace-mp-0b3,orb-v3-consv-inf-omat,uma-s-1p1-omatNew decorators/callbacks
None.