Skill Explorer

Enumerate adsorption sites and place adsorbates.

adsorbate-and-intermediate-generation

Generate adsorbates and intermediates

computational-heterogeneous-catalysis

Streamline heterogeneous catalysis campaigns

slab-construction-and-surface-modeling

Reliable slab building for surface catalysis.

catalysis-prior-art-and-benchmarking

Literature-backed benchmarks for catalysis

materials-properties

Compute materials properties with rigor.

byjkitchin

mace-screening-and-relaxation

MACE-based rapid screening before DFT

figure-design-and-captioning

Create reproducible figures and concise captions

thermo-free-energy-and-reporting

Normalize free-energy results for catalyst ranking

structure-visual-inspection

Visual sanity checks for atomic structures

BW Bridge Migration

Orchestrate BW to Datasphere migrations.

byMarioDeFelipe

python-ase

ASE expertise for fast atomistic workflows.