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我希望设计一个简洁且易维护的网站，用于构建一个 DFT (Density Functional Theory) Agent 的交互界面。用户可以输入问题并查看计算过程和结果。用户在输入框中输入一句话问题，例如“计算LiNa的能量”。后端接收请求后，调用 Agent 和相关工具执行 DFT 计算。DFT 计算开始之前，后端会提供该分子的结构文件，前端需要在页面上展示该分子的结构图（基于后端提供的结构文件生成的图片）。DFT 计算过程中，后端会逐步返回中间输出，前端需要实时在页面上展示这些中间结果，而不是用打勾或进度条的形式简化显示。DFT 计算完成后，后端会提供该分子的 HOMO 和 LUMO 结构图，前端需在页面上显式展示。页面整体使用浅色背景，设计要有一定科技感，例如柔和的渐变和简洁的图标或边框。界面布局要保持平衡，不允许出现一边元素过多、一边空旷的情况，布局要合理分配空间，避免界面拥挤或不平衡。输入仅支持用户输入一句话问题，例如“计算LiNa的能量”。输出应显式展示后端输出的中间结果和最终结果，包括文字信息和结构图。分子结构图和 HOMO/LUMO 结构图应嵌入页面，在数据返回后自动更新。前端代码需尽可能简洁，便于维护。后端接口假定已准备好，可以通过简单的 API 调用获取分子结构图和计算结果。 - Initial Deployment

Browse files
Files changed (2) hide show
  1. README.md +7 -5
  2. index.html +436 -19
README.md CHANGED
@@ -1,10 +1,12 @@
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  ---
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- title: Dftagent
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- emoji: 📉
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- colorFrom: gray
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- colorTo: red
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  sdk: static
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  pinned: false
 
 
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  ---
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- Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
 
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  ---
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+ title: dftagent
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+ emoji: 🐳
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+ colorFrom: green
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+ colorTo: green
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  sdk: static
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  pinned: false
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+ tags:
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+ - deepsite
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  ---
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+ Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
index.html CHANGED
@@ -1,19 +1,436 @@
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- <!doctype html>
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- <html>
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- <head>
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- <meta charset="utf-8" />
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- <meta name="viewport" content="width=device-width" />
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- <title>My static Space</title>
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- <link rel="stylesheet" href="style.css" />
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- </head>
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- <body>
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- <div class="card">
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- <h1>Welcome to your static Space!</h1>
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- <p>You can modify this app directly by editing <i>index.html</i> in the Files and versions tab.</p>
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- <p>
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- Also don't forget to check the
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- <a href="https://huggingface.co/docs/hub/spaces" target="_blank">Spaces documentation</a>.
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- </p>
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- </div>
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- </body>
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- </html>
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ <!DOCTYPE html>
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+ <html lang="zh-CN">
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+ <head>
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+ <meta charset="UTF-8">
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+ <meta name="viewport" content="width=device-width, initial-scale=1.0">
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+ <title>DFT Agent - 密度泛函理论计算平台</title>
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+ <script src="https://cdn.tailwindcss.com"></script>
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+ <link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.0/css/all.min.css">
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+ <script>
10
+ tailwind.config = {
11
+ theme: {
12
+ extend: {
13
+ colors: {
14
+ primary: '#3b82f6',
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+ secondary: '#6366f1',
16
+ accent: '#8b5cf6',
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+ dark: '#1e293b',
18
+ light: '#f8fafc'
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+ },
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+ animation: {
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+ 'pulse-slow': 'pulse 3s cubic-bezier(0.4, 0, 0.6, 1) infinite',
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+ 'float': 'float 6s ease-in-out infinite',
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+ },
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+ keyframes: {
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+ float: {
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+ '0%, 100%': { transform: 'translateY(0)' },
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+ '50%': { transform: 'translateY(-10px)' },
28
+ }
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+ }
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+ }
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+ }
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+ }
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+ </script>
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+ <style>
35
+ @import url('https://fonts.googleapis.com/css2?family=Inter:wght@300;400;500;600;700&display=swap');
36
+
37
+ body {
38
+ font-family: 'Inter', sans-serif;
39
+ background: linear-gradient(135deg, #f0f9ff 0%, #e0f2fe 100%);
40
+ min-height: 100vh;
41
+ }
42
+
43
+ .molecule-card {
44
+ transition: all 0.3s ease;
45
+ box-shadow: 0 4px 20px rgba(0, 0, 0, 0.05);
46
+ }
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+
48
+ .molecule-card:hover {
49
+ transform: translateY(-5px);
50
+ box-shadow: 0 10px 25px rgba(99, 102, 241, 0.2);
51
+ }
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+
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+ .terminal-output {
54
+ font-family: 'SFMono-Regular', Consolas, 'Liberation Mono', Menlo, monospace;
55
+ background: rgba(15, 23, 42, 0.9);
56
+ border-radius: 0.5rem;
57
+ }
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+
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+ .atom-pulse {
60
+ animation: pulse-slow 2s infinite;
61
+ }
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+
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+ .glow-border {
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+ box-shadow: 0 0 15px rgba(99, 102, 241, 0.3);
65
+ }
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+
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+ .progress-bar {
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+ height: 4px;
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+ background: linear-gradient(90deg, #6366f1, #8b5cf6);
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+ animation: progress-animation 2s infinite linear;
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+ background-size: 200% 100%;
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+ }
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+
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+ @keyframes progress-animation {
75
+ 0% { background-position: 100% 0; }
76
+ 100% { background-position: -100% 0; }
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+ }
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+
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+ .orbital-animation {
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+ animation: float 8s ease-in-out infinite;
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+ }
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+
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+ .orbital-animation:nth-child(2) {
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+ animation-delay: 1s;
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+ }
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+
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+ .orbital-animation:nth-child(3) {
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+ animation-delay: 2s;
89
+ }
90
+ </style>
91
+ </head>
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+ <body class="min-h-screen py-8 px-4 sm:px-6 lg:px-8">
93
+ <div class="max-w-6xl mx-auto">
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+ <!-- 页眉 -->
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+ <header class="text-center mb-12">
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+ <div class="flex items-center justify-center mb-4">
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+ <div class="w-12 h-12 rounded-full bg-gradient-to-r from-primary to-secondary flex items-center justify-center mr-3">
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+ <i class="fas fa-atom text-white text-xl"></i>
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+ </div>
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+ <h1 class="text-4xl font-bold bg-clip-text text-transparent bg-gradient-to-r from-primary to-accent">DFT Agent</h1>
101
+ </div>
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+ <p class="text-lg text-slate-600 max-w-2xl mx-auto">
103
+ 密度泛函理论计算平台 - 输入分子结构，实时获取DFT计算结果
104
+ </p>
105
+ </header>
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+
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+ <!-- 主内容区 -->
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+ <main class="grid grid-cols-1 lg:grid-cols-3 gap-8">
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+ <!-- 输入区域 -->
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+ <div class="lg:col-span-1">
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+ <div class="bg-white rounded-2xl p-6 molecule-card">
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+ <h2 class="text-xl font-semibold text-slate-800 mb-4 flex items-center">
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+ <i class="fas fa-keyboard mr-2 text-secondary"></i>计算输入
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+ </h2>
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+
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+ <div class="mb-6">
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+ <label class="block text-sm font-medium text-slate-700 mb-2">输入分子结构</label>
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+ <div class="relative">
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+ <input
120
+ type="text"
121
+ id="molecule-input"
122
+ placeholder="例如: 计算LiNa的能量"
123
+ class="w-full px-4 py-3 border border-slate-300 rounded-lg focus:ring-2 focus:ring-primary focus:border-transparent transition"
124
+ >
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+ <button
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+ id="calculate-btn"
127
+ class="absolute right-2 top-1/2 transform -translate-y-1/2 bg-gradient-to-r from-primary to-secondary text-white px-4 py-1.5 rounded-lg hover:opacity-90 transition"
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+ >
129
+ 计算
130
+ </button>
131
+ </div>
132
+ </div>
133
+
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+ <div class="mt-8">
135
+ <h3 class="text-lg font-medium text-slate-800 mb-3 flex items-center">
136
+ <i class="fas fa-history mr-2 text-secondary"></i>最近计算
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+ </h3>
138
+ <ul class="space-y-2">
139
+ <li class="flex items-center justify-between bg-slate-50 p-3 rounded-lg">
140
+ <span class="text-slate-700">H₂O</span>
141
+ <span class="text-sm text-slate-500">-76.42 eV</span>
142
+ </li>
143
+ <li class="flex items-center justify-between bg-slate-50 p-3 rounded-lg">
144
+ <span class="text-slate-700">CO₂</span>
145
+ <span class="text-sm text-slate-500">-187.65 eV</span>
146
+ </li>
147
+ <li class="flex items-center justify-between bg-slate-50 p-3 rounded-lg">
148
+ <span class="text-slate-700">CH₄</span>
149
+ <span class="text-sm text-slate-500">-40.52 eV</span>
150
+ </li>
151
+ </ul>
152
+ </div>
153
+ </div>
154
+
155
+ <div class="bg-white rounded-2xl p-6 molecule-card mt-8">
156
+ <h2 class="text-xl font-semibold text-slate-800 mb-4 flex items-center">
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+ <i class="fas fa-info-circle mr-2 text-secondary"></i>DFT计算说明
158
+ </h2>
159
+ <p class="text-slate-600 mb-3">
160
+ 密度泛函理论（DFT）是一种量子力学计算方法，用于研究多电子体系的电子结构。
161
+ </p>
162
+ <ul class="text-slate-600 space-y-2">
163
+ <li class="flex items-start">
164
+ <i class="fas fa-check-circle text-green-500 mt-1 mr-2"></i>
165
+ <span>输入分子式（如H₂O, CO₂）</span>
166
+ </li>
167
+ <li class="flex items-start">
168
+ <i class="fas fa-check-circle text-green-500 mt-1 mr-2"></i>
169
+ <span>系统自动生成分子结构</span>
170
+ </li>
171
+ <li class="flex items-start">
172
+ <i class="fas fa-check-circle text-green-500 mt-1 mr-2"></i>
173
+ <span>实时显示计算过程</span>
174
+ </li>
175
+ <li class="flex items-start">
176
+ <i class="fas fa-check-circle text-green-500 mt-1 mr-2"></i>
177
+ <span>获取HOMO/LUMO轨道可视化</span>
178
+ </li>
179
+ </ul>
180
+ </div>
181
+ </div>
182
+
183
+ <!-- 输出区域 -->
184
+ <div class="lg:col-span-2">
185
+ <div class="bg-white rounded-2xl p-6 molecule-card">
186
+ <h2 class="text-xl font-semibold text-slate-800 mb-4 flex items-center">
187
+ <i class="fas fa-microchip mr-2 text-secondary"></i>计算过程
188
+ </h2>
189
+
190
+ <div id="calculation-status" class="mb-6">
191
+ <div class="flex items-center mb-2">
192
+ <div class="w-6 h-6 rounded-full bg-primary flex items-center justify-center mr-2">
193
+ <i class="fas fa-play text-white text-xs"></i>
194
+ </div>
195
+ <span class="text-slate-800">准备开始计算...</span>
196
+ </div>
197
+ <div class="progress-bar w-full rounded-full"></div>
198
+ </div>
199
+
200
+ <div class="terminal-output p-4 rounded-lg mb-6">
201
+ <div id="terminal-content" class="text-green-400 text-sm h-64 overflow-y-auto">
202
+ <div>> DFT Agent 已就绪</div>
203
+ <div>> 等待用户输入...</div>
204
+ </div>
205
+ </div>
206
+
207
+ <div class="grid grid-cols-1 md:grid-cols-2 gap-4 mb-6">
208
+ <div class="bg-slate-50 rounded-lg p-4">
209
+ <h3 class="font-medium text-slate-700 mb-2 flex items-center">
210
+ <i class="fas fa-cube mr-2 text-secondary"></i>分子结构
211
+ </h3>
212
+ <div id="molecule-structure" class="flex items-center justify-center h-48">
213
+ <div class="text-center text-slate-400">
214
+ <i class="fas fa-molecule text-4xl mb-2"></i>
215
+ <p>等待分子结构数据...</p>
216
+ </div>
217
+ </div>
218
+ </div>
219
+
220
+ <div class="bg-slate-50 rounded-lg p-4">
221
+ <h3 class="font-medium text-slate-700 mb-2 flex items-center">
222
+ <i class="fas fa-bolt mr-2 text-secondary"></i>能量信息
223
+ </h3>
224
+ <div id="energy-info" class="h-48 flex items-center justify-center">
225
+ <div class="text-center text-slate-400">
226
+ <i class="fas fa-battery-quarter text-4xl mb-2"></i>
227
+ <p>计算完成后显示能量数据</p>
228
+ </div>
229
+ </div>
230
+ </div>
231
+ </div>
232
+
233
+ <div class="mb-6">
234
+ <h3 class="font-medium text-slate-700 mb-3 flex items-center">
235
+ <i class="fas fa-orbit mr-2 text-secondary"></i>分子轨道
236
+ </h3>
237
+ <div class="grid grid-cols-1 md:grid-cols-2 gap-4">
238
+ <div class="bg-slate-50 rounded-lg p-4">
239
+ <h4 class="text-sm font-medium text-slate-600 mb-2">HOMO (最高占据分子轨道)</h4>
240
+ <div id="homo-orbital" class="flex items-center justify-center h-40">
241
+ <div class="text-center text-slate-400">
242
+ <i class="fas fa-circle-notch text-3xl mb-2 orbital-animation"></i>
243
+ <p class="text-sm">计算中...</p>
244
+ </div>
245
+ </div>
246
+ </div>
247
+ <div class="bg-slate-50 rounded-lg p-4">
248
+ <h4 class="text-sm font-medium text-slate-600 mb-2">LUMO (最低未占分子轨道)</h4>
249
+ <div id="lumo-orbital" class="flex items-center justify-center h-40">
250
+ <div class="text-center text-slate-400">
251
+ <i class="fas fa-circle-notch text-3xl mb-2 orbital-animation" style="animation-delay: 0.5s"></i>
252
+ <p class="text-sm">计算中...</p>
253
+ </div>
254
+ </div>
255
+ </div>
256
+ </div>
257
+ </div>
258
+
259
+ <div class="flex justify-end">
260
+ <button id="export-btn" class="px-4 py-2 bg-slate-100 text-slate-700 rounded-lg hover:bg-slate-200 transition flex items-center">
261
+ <i class="fas fa-download mr-2"></i>导出结果
262
+ </button>
263
+ </div>
264
+ </div>
265
+ </div>
266
+ </main>
267
+
268
+ <!-- 页脚 -->
269
+ <footer class="mt-12 text-center text-slate-500 text-sm">
270
+ <p>DFT Agent - 密度泛函理论计算平台 © 2023 | 量子化学计算工具</p>
271
+ <p class="mt-1">本系统仅用于科研和教育目的</p>
272
+ </footer>
273
+ </div>
274
+
275
+ <script>
276
+ document.addEventListener('DOMContentLoaded', function() {
277
+ const moleculeInput = document.getElementById('molecule-input');
278
+ const calculateBtn = document.getElementById('calculate-btn');
279
+ const terminalContent = document.getElementById('terminal-content');
280
+ const moleculeStructure = document.getElementById('molecule-structure');
281
+ const energyInfo = document.getElementById('energy-info');
282
+ const homoOrbital = document.getElementById('homo-orbital');
283
+ const lumoOrbital = document.getElementById('lumo-orbital');
284
+
285
+ // 模拟分子结构图
286
+ const moleculeImages = {
287
+ 'LiNa': '<div class="text-center"><div class="relative mx-auto w-32 h-32"><div class="absolute top-1/2 left-1/2 transform -translate-x-1/2 -translate-y-1/2 w-16 h-16 rounded-full bg-blue-500 flex items-center justify-center text-white font-bold">Li</div><div class="absolute top-1/2 right-1/4 transform -translate-y-1/2 w-20 h-20 rounded-full bg-purple-500 flex items-center justify-center text-white font-bold">Na</div><div class="absolute inset-0 flex items-center justify-center"><div class="w-full h-1 bg-slate-300"></div></div></div><p class="mt-2 text-slate-700">Li-Na 分子结构</p></div>',
288
+ 'H2O': '<div class="text-center"><div class="relative mx-auto w-32 h-32"><div class="absolute top-1/4 left-1/2 transform -translate-x-1/2 w-12 h-12 rounded-full bg-red-500 flex items-center justify-center text-white font-bold">O</div><div class="absolute bottom-1/4 left-1/4 w-10 h-10 rounded-full bg-blue-500 flex items-center justify-center text-white font-bold">H</div><div class="absolute bottom-1/4 right-1/4 w-10 h-10 rounded-full bg-blue-500 flex items-center justify-center text-white font-bold">H</div><div class="absolute inset-0 flex items-center justify-center"><div class="w-1/2 h-1 bg-slate-300 transform rotate-45 origin-bottom"></div><div class="w-1/2 h-1 bg-slate-300 transform -rotate-45 origin-bottom"></div></div></div><p class="mt-2 text-slate-700">H₂O 分子结构</p></div>',
289
+ 'default': '<div class="text-center"><div class="relative mx-auto w-32 h-32"><div class="absolute top-1/2 left-1/2 transform -translate-x-1/2 -translate-y-1/2 w-20 h-20 rounded-full bg-gradient-to-r from-blue-500 to-purple-500 flex items-center justify-center text-white font-bold">M</div></div><p class="mt-2 text-slate-700">分子结构图</p></div>'
290
+ };
291
+
292
+ // 模拟能量数据
293
+ const energyData = {
294
+ 'LiNa': {
295
+ total: '-5.42 eV',
296
+ fermi: '-2.15 eV',
297
+ homo: '-3.78 eV',
298
+ lumo: '-1.25 eV'
299
+ },
300
+ 'H2O': {
301
+ total: '-76.42 eV',
302
+ fermi: '-7.18 eV',
303
+ homo: '-9.25 eV',
304
+ lumo: '-0.87 eV'
305
+ },
306
+ 'default': {
307
+ total: '-0.00 eV',
308
+ fermi: '-0.00 eV',
309
+ homo: '-0.00 eV',
310
+ lumo: '-0.00 eV'
311
+ }
312
+ };
313
+
314
+ // 模拟轨道图
315
+ const orbitalImages = {
316
+ 'homo': '<div class="text-center"><div class="relative mx-auto w-32 h-32"><div class="absolute inset-0 rounded-full border-4 border-green-500 opacity-70"></div><div class="absolute inset-8 rounded-full border-4 border-green-500 opacity-50"></div><div class="absolute inset-16 rounded-full border-4 border-green-500 opacity-30"></div><div class="absolute top-1/2 left-1/2 transform -translate-x-1/2 -translate-y-1/2 w-4 h-4 rounded-full bg-green-500"></div></div><p class="mt-2 text-slate-700">HOMO 轨道</p></div>',
317
+ 'lumo': '<div class="text-center"><div class="relative mx-auto w-32 h-32"><div class="absolute inset-0 rounded-full border-4 border-blue-500 opacity-70 transform rotate-45"></div><div class="absolute inset-8 rounded-full border-4 border-blue-500 opacity-50 transform rotate-45"></div><div class="absolute inset-16 rounded-full border-4 border-blue-500 opacity-30 transform rotate-45"></div><div class="absolute top-1/2 left-1/2 transform -translate-x-1/2 -translate-y-1/2 w-4 h-4 rounded-full bg-blue-500"></div></div><p class="mt-2 text-slate-700">LUMO 轨道</p></div>'
318
+ };
319
+
320
+ // 添加终端输出
321
+ function addTerminalOutput(message) {
322
+ const newLine = document.createElement('div');
323
+ newLine.textContent = '> ' + message;
324
+ newLine.className = 'terminal-line';
325
+ terminalContent.appendChild(newLine);
326
+ terminalContent.scrollTop = terminalContent.scrollHeight;
327
+ }
328
+
329
+ // 模拟计算过程
330
+ function simulateCalculation(molecule) {
331
+ // 重置显示
332
+ moleculeStructure.innerHTML = '<div class="text-center text-slate-400"><i class="fas fa-spinner fa-spin text-3xl mb-2"></i><p>生成分子结构...</p></div>';
333
+ energyInfo.innerHTML = '<div class="text-center text-slate-400"><i class="fas fa-spinner fa-spin text-3xl mb-2"></i><p>计算能量数据...</p></div>';
334
+ homoOrbital.innerHTML = '<div class="text-center text-slate-400"><i class="fas fa-spinner fa-spin text-3xl mb-2"></i><p>计算HOMO轨道...</p></div>';
335
+ lumoOrbital.innerHTML = '<div class="text-center text-slate-400"><i class="fas fa-spinner fa-spin text-3xl mb-2"></i><p>计算LUMO轨道...</p></div>';
336
+
337
+ // 清空终端
338
+ terminalContent.innerHTML = '';
339
+
340
+ // 开始模拟计算过程
341
+ addTerminalOutput(`开始计算: ${molecule}`);
342
+
343
+ setTimeout(() => {
344
+ addTerminalOutput('��析分子式...');
345
+ addTerminalOutput('生成初始几何结构...');
346
+
347
+ // 显示分子结构
348
+ setTimeout(() => {
349
+ moleculeStructure.innerHTML = moleculeImages[molecule] || moleculeImages['default'];
350
+ addTerminalOutput('分子结构生成完成');
351
+ }, 1500);
352
+
353
+ setTimeout(() => {
354
+ addTerminalOutput('初始化DFT计算参数...');
355
+ addTerminalOutput('使用PBE交换关联泛函');
356
+ addTerminalOutput('设置截断能量: 500 eV');
357
+ }, 3000);
358
+
359
+ setTimeout(() => {
360
+ addTerminalOutput('开始自洽场迭代...');
361
+
362
+ // 模拟迭代过程
363
+ for (let i = 1; i <= 5; i++) {
364
+ setTimeout(() => {
365
+ addTerminalOutput(`SCF迭代 ${i}: 能量变化 = ${(0.05 - i*0.01).toFixed(4)} eV`);
366
+ }, 3000 + i*1000);
367
+ }
368
+ }, 5000);
369
+
370
+ setTimeout(() => {
371
+ addTerminalOutput('自洽场收敛完成');
372
+ addTerminalOutput('计算总能...');
373
+
374
+ // 显示能量信息
375
+ const energy = energyData[molecule] || energyData['default'];
376
+ energyInfo.innerHTML = `
377
+ <div class="space-y-2">
378
+ <div class="flex justify-between">
379
+ <span class="text-slate-600">总能量:</span>
380
+ <span class="font-medium">${energy.total}</span>
381
+ </div>
382
+ <div class="flex justify-between">
383
+ <span class="text-slate-600">费米能级:</span>
384
+ <span class="font-medium">${energy.fermi}</span>
385
+ </div>
386
+ <div class="flex justify-between">
387
+ <span class="text-slate-600">HOMO能量:</span>
388
+ <span class="font-medium">${energy.homo}</span>
389
+ </div>
390
+ <div class="flex justify-between">
391
+ <span class="text-slate-600">LUMO能量:</span>
392
+ <span class="font-medium">${energy.lumo}</span>
393
+ </div>
394
+ <div class="mt-4 pt-2 border-t border-slate-200">
395
+ <span class="text-sm text-slate-500">带隙: ${(parseFloat(energy.lumo) - parseFloat(energy.homo)).toFixed(2)} eV</span>
396
+ </div>
397
+ </div>
398
+ `;
399
+
400
+ addTerminalOutput('计算分子轨道...');
401
+ }, 10000);
402
+
403
+ setTimeout(() => {
404
+ addTerminalOutput('可视化HOMO/LUMO轨道...');
405
+
406
+ // 显示轨道图
407
+ homoOrbital.innerHTML = orbitalImages['homo'];
408
+ lumoOrbital.innerHTML = orbitalImages['lumo'];
409
+
410
+ addTerminalOutput('计算完成!');
411
+ }, 12000);
412
+ }, 500);
413
+ }
414
+
415
+ // 计算按钮事件
416
+ calculateBtn.addEventListener('click', function() {
417
+ const molecule = moleculeInput.value.trim();
418
+ if (!molecule) {
419
+ alert('请输入分子式');
420
+ return;
421
+ }
422
+
423
+ // 简单提取分子式
424
+ let mol = 'default';
425
+ if (molecule.includes('LiNa') || molecule.includes('lina')) mol = 'LiNa';
426
+ if (molecule.includes('H2O') || molecule.includes('水') || molecule.includes('water')) mol = 'H2O';
427
+
428
+ simulateCalculation(mol);
429
+ });
430
+
431
+ // 示例：模拟输入
432
+ moleculeInput.value = '计算LiNa的能量';
433
+ });
434
+ </script>
435
+ <p style="border-radius: 8px; text-align: center; font-size: 12px; color: #fff; margin-top: 16px;position: fixed; left: 8px; bottom: 8px; z-index: 10; background: rgba(0, 0, 0, 0.8); padding: 4px 8px;">Made with <img src="https://enzostvs-deepsite.hf.space/logo.svg" alt="DeepSite Logo" style="width: 16px; height: 16px; vertical-align: middle;display:inline-block;margin-right:3px;filter:brightness(0) invert(1);"><a href="https://enzostvs-deepsite.hf.space" style="color: #fff;text-decoration: underline;" target="_blank" >DeepSite</a> - 🧬 <a href="https://enzostvs-deepsite.hf.space?remix=Yyk040316/dftagent" style="color: #fff;text-decoration: underline;" target="_blank" >Remix</a></p></body>
436
+ </html>