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enermat-explorer

Materials discovery (PV/Thermoelectrics

https://github.com/omogbadebowale/enermat-explorer

Science Score: 44.0%

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    Low similarity (3.6%) to scientific vocabulary
Last synced: 6 months ago · JSON representation ·

Repository

Materials discovery (PV/Thermoelectrics

Basic Info
  • Host: GitHub
  • Owner: omogbadebowale
  • License: other
  • Language: Python
  • Default Branch: main
  • Homepage:
  • Size: 1.29 MB
Statistics
  • Stars: 0
  • Watchers: 0
  • Forks: 0
  • Open Issues: 1
  • Releases: 1
Created 9 months ago · Last pushed 7 months ago
Metadata Files
Readme License Citation

README.md

EnerMat Explorer v9.3

Interactive, climate-aware screening of halide (and analogue) perovskites.

Quick-start

  1. Activate your venv → .\.venv\Scripts\Activate
  2. Add your Materials-Project API key to .env
  3. streamlit run app.py
  4. Pick two end-members from the dropdowns or type any custom ABX₃
  5. Adjust humidity, temperature, band-gap window → Run

Interpreting the table

| Column | Meaning | | ------ | ------- | | band_gap | Mean DFT gap (GGA) with ±0.15 eV 95 % CI | | stability | exp(−ΔEhull/0.10 eV), MC-averaged (σ = 0.02 eV) | | form_score | Continuous Goldschmidt & octahedral factor (σ = 0.10) | | env_pen | Arrhenius × humidity × Sn oxidation penalty | | lifetime | 5 yr / env_pen (relative) | | score | form × stability × gap-score ÷ env |

Bubble area ≈ lifetime, colour ≈ composite score.

Author: Gbadebo Taofeek Yusuf

Owner

  • Login: omogbadebowale
  • Kind: user
  • Location: United Kingdom

Citation (CITATION.cff) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
title: EnerMat-Explorer: High-throughput perovskite screening dashboard
version: v1.0.0
doi: 10.5281/zenodo.15756624
date-released: 2025-06-27
url: https://github.com/omogbadebowale/EnerMat-Explorer
repository-code: https://github.com/omogbadebowale/EnerMat-Explorer.git
license: MIT
authors:
  - family-names: Yusuf
    given-names: Gbadebo Taofeek
    orcid: https://orcid.org/0000-0002-9532-8134
abstract: >
  EnerMat-Explorer is an open-source Streamlit dashboard that integrates
  Materials-Project thermodynamic data, bowing-corrected band-gap models,
  and an explicit humidity/temperature penalty to screen mixed-halide
  perovskites for photovoltaic performance and environmental robustness.

GitHub Events

Total
  • Public event: 1
  • Push event: 587
  • Pull request event: 1
  • Create event: 3
Last Year
  • Public event: 1
  • Push event: 587
  • Pull request event: 1
  • Create event: 3

Dependencies

requirements.txt pypi
  • mp-api *
  • nbformat *
  • numpy *
  • pandas *
  • plotly >=5.9
  • pymatgen *
  • python-docx *
  • streamlit *
  • tenacity *