머터리얼 디스커버리 알고리즘

import tkinter as tk

from tkinter import messagebox, simpledialog

import random

import pandas as pd

import matplotlib.pyplot as plt

from matplotlib.backends.backend_tkagg import FigureCanvasTkAgg

# 데이터 생성 및 필터링

def generate_sample_data(total_samples=300000, filtered_count=300):

    data = pd.DataFrame({

        'Element': [f"Element_{i}" for i in range(1, total_samples + 1)],

        'Symbol': [f"E{i}" for i in range(1, total_samples + 1)],

        'X': [random.uniform(0, 100) for _ in range(total_samples)],

        'Y': [random.uniform(0, 100) for _ in range(total_samples)]

    })

    filtered_data = data.sample(n=filtered_count, random_state=42).reset_index(drop=True)

    return filtered_data

# 원소 추가

def add_element_to_database():

    element = simpledialog.askstring("Add Element", "Enter the full name of the element:")

    symbol = simpledialog.askstring("Add Symbol", "Enter the symbol for the element:")

    x = random.uniform(0, 100)

    y = random.uniform(0, 100)

    if element and symbol:

        new_row = {'Element': element, 'Symbol': symbol, 'X': x, 'Y': y}

        global filtered_data

        filtered_data = pd.concat([filtered_data, pd.DataFrame([new_row])], ignore_index=True)

        messagebox.showinfo("Success", f"Element '{element}' with symbol '{symbol}' added to the database.")

    else:

        messagebox.showerror("Error", "Element or symbol cannot be empty!")

# 그래프 표시 함수

def display_graph(element):

    try:

        row = filtered_data[filtered_data['Element'] == element]

        if row.empty:

            symbol_row = filtered_data[filtered_data['Symbol'] == element]

            if symbol_row.empty:

                raise ValueError(f"Element '{element}' not found in filtered data.")

            row = symbol_row

        x, y = row['X'].values[0], row['Y'].values[0]

        # 그래프 초기화

        fig, ax = plt.subplots()

        ax.scatter(filtered_data['X'], filtered_data['Y'], label="Filtered Samples", alpha=0.5)

        ax.scatter(x, y, color='red', label=f"Selected: {element}")

        ax.set_xlabel("X Coordinate")

        ax.set_ylabel("Y Coordinate")

        ax.set_title("Filtered Element Visualization")

        ax.legend()

        # Tkinter 창에 그래프 표시

        canvas = FigureCanvasTkAgg(fig, master=root)

        canvas_widget = canvas.get_tk_widget()

        canvas_widget.pack()

        canvas.draw()

    except ValueError as e:

        messagebox.showerror("Error", str(e))

        if messagebox.askyesno("Add Element", "Would you like to add this element to the database?"):

            add_element_to_database()

# GUI 초기화

def create_gui():

    global root, entry, filtered_data

    # Tkinter 메인 윈도우

    root = tk.Tk()

    root.title("Material Discovery Algorithm")

    # 필터링된 데이터 생성

    filtered_data = generate_sample_data()

    # 입력 필드

    tk.Label(root, text="Enter Element Name or Symbol (e.g., 'Element_123' or 'E123')").pack(pady=10)

    entry = tk.Entry(root, width=30)

    entry.pack()

    # 버튼

    tk.Button(root, text="Display Graph", command=lambda: display_graph(entry.get())).pack(pady=10)

    tk.Button(root, text="Add New Element", command=add_element_to_database).pack(pady=10)

    # GUI 루프 실행

    root.mainloop()

# 프로그램 실행

if __name__ == "__main__":

    create_gui()