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catalyst-screening

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Mis à jour7 mars 2026 à 14:32

Catalyst Screening (3 sub-skills: d-band-center, overpotential, scaling-relations)

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bjzgcai

bjzgcai/MatClaw

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Métiers associésSOC

Basé sur la classification professionnelle SOC

ChimistesSciences de la vie, physiques et sociales·SOC 19-2031

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4 fichiers

SKILL.md

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name	catalyst-screening
description	Catalyst Screening (3 sub-skills: d-band-center, overpotential, scaling-relations)

Catalyst Screening

Skills Index

Skill	Description
d-band-center	d-band center analysis from projected DOS for catalyst ranking
scaling-relations	Linear scaling relations and volcano plots for electrocatalysis
overpotential	Electrocatalytic overpotential and free energy diagrams (OER/ORR/HER)

Overview

These skills implement computational catalyst screening workflows based on descriptor-based approaches. The d-band center model (Norskov) connects electronic structure to adsorption energetics. Scaling relations reduce the multi-dimensional adsorption energy space to a single descriptor. Volcano plots identify optimal catalysts.

Common Requirements

Quantum ESPRESSO for DFT (SCF, NSCF, projwfc.x for PDOS)
ASE for slab construction and structure manipulation
MACE-torch for rapid adsorption energy screening (structure optimization)
Python: numpy, scipy, matplotlib for analysis and plotting

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name	catalyst-screening
description	Catalyst Screening (3 sub-skills: d-band-center, overpotential, scaling-relations)

Catalyst Screening

Skills Index

Skill	Description
d-band-center	d-band center analysis from projected DOS for catalyst ranking
scaling-relations	Linear scaling relations and volcano plots for electrocatalysis
overpotential	Electrocatalytic overpotential and free energy diagrams (OER/ORR/HER)

Overview

Common Requirements

Quantum ESPRESSO for DFT (SCF, NSCF, projwfc.x for PDOS)
ASE for slab construction and structure manipulation
MACE-torch for rapid adsorption energy screening (structure optimization)
Python: numpy, scipy, matplotlib for analysis and plotting