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| import streamlit as st | |
| from chemical_utils import get_chemical_name, visualize_molecule | |
| from materials_utils import get_mpid, get_data_from_mpid, get_structure_description | |
| import pubchempy as pcp | |
| st.title("Materials and Chemical Data Retrieval") | |
| # st.text("This app retrieves data from the Materials Project API and PubChemPy API.") | |
| if "step" not in st.session_state: | |
| st.session_state["step"] = 1 | |
| with st.sidebar: | |
| st.header("How to Use the Material Project Retrieval App") | |
| st.write(""" | |
| This app helps you retrieve data from the Materials Project API and PubChemPy API. | |
| **Steps:** | |
| 1. Enter a chemical formula and click 'Get MP IDs'. | |
| 2. Select a material from the list. | |
| 3. View detailed information about the selected material. | |
| """) | |
| if st.session_state["step"] == 1: | |
| st.header("Enter Chemical Formula") | |
| chemical = st.text_input("Enter a chemical formula:", "Fe2O3") | |
| if st.button("Get MP IDs"): | |
| mpid_dict = get_mpid(chemical) | |
| if mpid_dict: | |
| st.session_state["mpid_dict"] = mpid_dict | |
| st.session_state["chemical"] = chemical | |
| st.session_state["step"] = 2 | |
| else: | |
| st.write("No MP IDs found for this formula.") | |
| elif st.session_state["step"] == 2: | |
| st.header("Select MP ID") | |
| st.text("Selected Chemical Formula: " + st.session_state["chemical"]) | |
| st.text("Number of MP IDs found: " + str(len(st.session_state["mpid_dict"]))) | |
| st.text("Material IDs(Structure, System, Space Group, Number of Sites, Energy Above Hull, Band Gap):") | |
| chemical = st.session_state["chemical"] | |
| mpid_dict = st.session_state["mpid_dict"] | |
| # Create a display list with both mpid and crystal_system | |
| display_list = [f"{mpid} ({info[1].value}, {info[2]}, {info[3]}, {info[4]}, {info[5]})" for mpid, info in mpid_dict.items()] | |
| selected_display = st.selectbox("Select an MP ID:", display_list) | |
| # Extract the selected mpid | |
| selected_mpid = selected_display.split(" ")[0] | |
| if st.button("Get Data"): | |
| with st.spinner("Retrieving data..."): | |
| st.write(f"Material ID: {selected_mpid}") | |
| with st.container(border=True, height=250): | |
| data_dict = get_data_from_mpid(selected_mpid) | |
| if data_dict: | |
| st.write("Structure Description:") | |
| description = get_structure_description(selected_mpid) | |
| st.write(description) | |
| else: | |
| st.write("No data found for this material ID.") | |
| chemical_name = get_chemical_name(chemical) | |
| if chemical_name: | |
| st.write(f"Chemical Name: {chemical_name}") | |
| try: | |
| compounds = pcp.get_compounds(chemical_name, 'name') | |
| if compounds: | |
| smiles = compounds[0].isomeric_smiles | |
| st.write("3D Structure:(Only in case of Covalent Structure)") | |
| visualize_molecule(smiles) | |
| else: | |
| st.write("No 3D structure found for this formula.") | |
| except Exception as e: | |
| st.write(f"Error retrieving 3D structure: {e}") | |
| else: | |
| st.write("No chemical name found for this formula.") | |