MDL Templates

MatCraft provides pre-built templates for common optimization scenarios across all 16 domains. Templates give you a working starting point with sensible parameter ranges, objectives, and optimizer settings that you can customize for your specific problem.

Listing Available Templates

bash

# List all templates
materia init --list-templates

# List templates for a specific domain
materia init --list-templates --domain battery

Example output:

Available templates:

  water/
    ro-membrane         Reverse osmosis membrane optimization
    uf-membrane         Ultrafiltration membrane design
    forward-osmosis     Forward osmosis draw solution

  battery/
    nmc-cathode         NMC cathode composition optimization
    solid-electrolyte   Solid-state electrolyte screening
    anode-design        Silicon-graphite anode blending

  solar/
    perovskite          Perovskite absorber composition
    tandem-cell         Two-junction tandem solar cell
    organic-pv          Organic photovoltaic donor-acceptor

  catalyst/
    haber-bosch         Ammonia synthesis catalyst
    water-splitting     OER/HER catalyst design
    co2-reduction       CO2 electroreduction catalyst

Using a Template

bash

# Initialize with a specific template
materia init my-project --template battery/nmc-cathode

This creates a project with a fully populated material.yaml based on the selected template.

Template: Water / RO Membrane

yaml

name: ro-membrane
domain: water
description: Reverse osmosis membrane for desalination

parameters:
  - name: polymer_concentration
    type: continuous
    bounds: [0.10, 0.35]
    unit: wt%
  - name: crosslinker_ratio
    type: continuous
    bounds: [0.02, 0.12]
  - name: pore_size_nm
    type: continuous
    bounds: [0.5, 50.0]
    unit: nm
  - name: support_porosity
    type: continuous
    bounds: [0.3, 0.8]
  - name: tmpc_concentration
    type: continuous
    bounds: [0.05, 0.50]
    unit: wt%

objectives:
  - name: permeability
    direction: maximize
    unit: L/(m2*h*bar)
  - name: salt_rejection
    direction: maximize
    unit: "%"

optimizer:
  method: cma-es
  budget: 300
  batch_size: 15

Template: Battery / NMC Cathode

yaml

name: nmc-cathode
domain: battery
description: NMC cathode composition for Li-ion cells

parameters:
  - name: ni_content
    type: continuous
    bounds: [0.33, 0.90]
  - name: mn_content
    type: continuous
    bounds: [0.05, 0.34]
  - name: co_content
    type: continuous
    bounds: [0.05, 0.34]
  - name: calcination_temp
    type: integer
    bounds: [700, 950]
    unit: C
  - name: coating_thickness
    type: continuous
    bounds: [0.0, 5.0]
    unit: nm

objectives:
  - name: specific_capacity
    direction: maximize
    unit: mAh/g
  - name: capacity_retention
    direction: maximize
    unit: "%"
  - name: cobalt_cost
    direction: minimize
    unit: USD/kWh

constraints:
  - expression: ni_content + mn_content + co_content <= 1.0

optimizer:
  method: cma-es
  budget: 400
  batch_size: 20

Template: Solar / Perovskite

yaml

name: perovskite-absorber
domain: solar
description: Halide perovskite ABX3 composition

parameters:
  - name: ma_fraction
    type: continuous
    bounds: [0.0, 1.0]
    description: Methylammonium fraction in A-site
  - name: fa_fraction
    type: continuous
    bounds: [0.0, 1.0]
    description: Formamidinium fraction in A-site
  - name: cs_fraction
    type: continuous
    bounds: [0.0, 0.2]
    description: Cesium fraction in A-site
  - name: br_fraction
    type: continuous
    bounds: [0.0, 0.5]
    description: Bromide fraction in X-site
  - name: film_thickness
    type: continuous
    bounds: [200, 800]
    unit: nm

objectives:
  - name: pce
    direction: maximize
    unit: "%"
    description: Power conversion efficiency
  - name: stability_hours
    direction: maximize
    unit: hours
    description: T80 stability under illumination

constraints:
  - expression: ma_fraction + fa_fraction + cs_fraction <= 1.0

optimizer:
  method: cma-es
  budget: 350
  batch_size: 15

Customizing Templates

Templates are starting points. Common customizations include:

Narrowing parameter bounds to focus on a region of interest
Adding parameters for additional design variables
Changing the budget based on available compute resources
Adding constraints for lab or equipment limitations
Adjusting objectives for your specific application requirements

Creating Your Own Templates

If you frequently optimize a specific class of materials, save your MDL file as a reusable template:

bash

# Save current material.yaml as a template
materia config set-template my-lab/custom-membrane material.yaml

Custom templates are stored in ~/.config/materia/templates/ and appear in —list-templates output.