Semiconducting Materials from Analogy and Chemical Theory

View the code on Github here.

Contents:

• Introduction
• Getting Started
  • Requirements
  • Installation
• Examples
  • Element and species classes
  • List building
  • Neutral combinations
  • Compound electronegativity
  • Interfacing to machine learning
• smact Python package
  • Element
    • Element.symbol
    • Element.name
    • Element.number
    • Element.pauling_eneg
    • Element.ionpot
    • Element.e_affinity
    • Element.dipol
    • Element.eig
    • Element.eig_s
    • Element.SSE
    • Element.SSEPauling
    • Element.oxidation_states
    • Element.oxidation_states_sp
    • Element.oxidation_states_icsd
    • Element.oxidation_states_wiki
    • Element.oxidation_states_custom
    • Element.coord_envs
    • Element.covalent_radius
    • Element.mass
    • Element.crustal_abundance
    • Element.HHI_p
    • Element.HHI_r
  • Species
    • Species.symbol
    • Species.name
    • Species.oxidation
    • Species.coordination
    • Species.pauling_eneg
    • Species.ionpot
    • Species.e_affinity
    • Species.eig
    • Species.shannon_radius
    • Species.ionic_radius
    • Species.average_shannon_radius
    • Species.average_ionic_radius
  • are_eq()
  • element_dictionary()
  • lattices_are_same()
  • neutral_ratios()
  • neutral_ratios_iter()
  • ordered_elements()
  • Submodules
    • Structure Prediction Module
      • Submodules
    • Dopant Prediction Module
      • Submodules
    • smact.properties module
      • band_gap_Harrison()
      • compound_electroneg()
      • eneg_mulliken()
    • smact.screening module
      • eneg_states_test()
      • eneg_states_test_alternate()
      • eneg_states_test_threshold()
      • ml_rep_generator()
      • pauling_test()
      • pauling_test_old()
      • smact_filter()
    • smact.oxidation_states module
      • Oxidation_state_probability_finder
    • smact.builder module
      • cubic_perovskite()
      • wurtzite()
    • smact.distorter module
      • build_sub_lattice()
      • get_inequivalent_sites()
      • get_sg()
      • make_substitution()
    • smact.lattice module
      • Lattice
      • Site
    • smact.lattice_parameters module
      • b10()
      • b2()
      • bcc()
      • bct()
      • cubic_perovskite()
      • diamond()
      • fcc()
      • hcp()
      • rocksalt()
      • stuffed_wurtzite()
      • wurtzite()
      • zincblende()
    • smact.data_loader module
      • float_or_None()
      • lookup_element_data()
      • lookup_element_hhis()
      • lookup_element_oxidation_states()
      • lookup_element_oxidation_states_custom()
      • lookup_element_oxidation_states_icsd()
      • lookup_element_oxidation_states_sp()
      • lookup_element_oxidation_states_wiki()
      • lookup_element_shannon_radius_data()
      • lookup_element_shannon_radius_data_extendedML()
      • lookup_element_sse2015_data()
      • lookup_element_sse_data()
      • lookup_element_sse_pauling_data()
      • set_warnings()

Indices and tables

• Index

• Module Index

• Search Page