NEB for surface reactions with OC20NEB Dataset

[jungsdao]

Summary

Benchmark for surface reactions using NEB using subset of OC20NEB dataset

Procedure :

1. Select reactions from three reaction classes (adsorption/desorption, dissociation, transfer)
2. Relax Initial and final geometries
3. Generate interpolation (Same number of images + Linear interpolation + IDPP relaxation)
4. Run NEB

(tentative) Metrics :

• Convergence
• Error with respect to the DFT reference
• Sanity of NEB result in terms of connectivity

Interactive features

NEB profile

Category

NEB

Data availability

OC20NEB dataset

DFT functional : RPBE

Computational cost

medium or long

Additional context

No response