Configuration¶

Reaction configurations and constants.

ReactionConfig¶

Dataclass for reaction parameters.

from ascicat.config import ReactionConfig

config = ReactionConfig(
    name='HER',
    pathway='H_adsorption',
    activity_descriptor='DFT_ads_E',
    optimal_energy=-0.27,
    activity_width=0.15,
    activity_window=(-0.60, 0.10),
    stability_range=(0.1, 5.0),
    cost_range=(1.0, 200000.0),
    default_weights=(0.33, 0.33, 0.34),
    description='Hydrogen Evolution Reaction',
    references=['Greeley et al. Nat. Mater. 2006']
)

Attributes¶

Attribute	Type	Description
`name`	str	Reaction identifier
`pathway`	str	Specific pathway
`optimal_energy`	float	Sabatier optimum (eV)
`activity_width`	float	Scoring width σ_a (eV)
`activity_window`	tuple	(min, max) for analysis
`stability_range`	tuple	(min, max) surface energy
`cost_range`	tuple	(min, max) cost
`default_weights`	tuple	(w_a, w_s, w_c)
`description`	str	Human-readable description
`references`	list	Scientific citations

Methods¶

config.print_summary()
config.get_weight_dict()  # {'activity': 0.33, 'stability': 0.33, 'cost': 0.34}

Predefined Configurations¶

from ascicat.config import (
    HER_CONFIG,
    CO2RR_CO_CONFIG,
    CO2RR_CHO_CONFIG,
    CO2RR_COCOH_CONFIG
)

Config	Reaction	\(\Delta E_{opt}\)
`HER_CONFIG`	HER	-0.27 eV
`CO2RR_CO_CONFIG`	CO2RR-CO	-0.67 eV
`CO2RR_CHO_CONFIG`	CO2RR-CHO	-0.48 eV
`CO2RR_COCOH_CONFIG`	CO2RR-COCOH	-0.32 eV

Helper Functions¶

get_reaction_config¶

Retrieve configuration by name.

from ascicat.config import get_reaction_config

config = get_reaction_config('HER')
config = get_reaction_config('CO2RR', pathway='CO')

list_available_reactions¶

List all reactions.

from ascicat.config import list_available_reactions

reactions = list_available_reactions()
# {'HER': ['H_adsorption'], 'CO2RR': ['CO', 'CHO', 'COCOH']}

print_available_reactions¶

Print formatted list.

from ascicat.config import print_available_reactions

print_available_reactions()

create_custom_config¶

Create custom configuration.

from ascicat.config import create_custom_config

config = create_custom_config(
    name='ORR',
    optimal_energy=-0.45,
    activity_width=0.12,
    description='Oxygen Reduction Reaction'
)

validate_weights¶

Validate weight values.

from ascicat.config import validate_weights

validate_weights(0.33, 0.33, 0.34)  # OK
validate_weights(0.5, 0.3, 0.3)     # ValueError: sum != 1

normalize_weights¶

Normalize weights to sum to 1.

from ascicat.config import normalize_weights

w_a, w_s, w_c = normalize_weights(1, 1, 1)
# (0.333..., 0.333..., 0.333...)

ASCIConstants¶

Global constants.

from ascicat.config import ASCIConstants

# Score bounds
ASCIConstants.SCORE_MIN  # 0.0
ASCIConstants.SCORE_MAX  # 1.0

# Weight constraints
ASCIConstants.WEIGHT_MIN  # 0.0
ASCIConstants.WEIGHT_MAX  # 1.0
ASCIConstants.WEIGHT_SUM  # 1.0

# Numerical stability
ASCIConstants.EPSILON     # 1e-10
ASCIConstants.TOLERANCE   # 1e-6

# Visualization
ASCIConstants.DEFAULT_DPI  # 600
ASCIConstants.DEFAULT_FIGURE_SIZE  # (12, 8)
ASCIConstants.CATEGORICAL_COLORS  # List of 10 colors

# Data requirements
ASCIConstants.REQUIRED_COLUMNS  # List of required columns
ASCIConstants.OPTIONAL_COLUMNS  # List of optional columns