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Yyk040316
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
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 <!DOCTYPE html>
<html lang="zh-CN">
<head>
<meta charset="UTF-8">
<meta name="viewport" content="width=device-width, initial-scale=1.0">
<title>DFT Agent - 密度泛函理论计算平台</title>
<script src="https://cdn.tailwindcss.com"></script>
<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.0/css/all.min.css">
<script>
tailwind.config = {
theme: {
extend: {
colors: {
primary: '#3b82f6',
secondary: '#6366f1',
accent: '#8b5cf6',
dark: '#1e293b',
light: '#f8fafc'
},
animation: {
'pulse-slow': 'pulse 3s cubic-bezier(0.4, 0, 0.6, 1) infinite',
'float': 'float 6s ease-in-out infinite',
},
keyframes: {
float: {
'0%, 100%': { transform: 'translateY(0)' },
'50%': { transform: 'translateY(-10px)' },
}
}
}
}
}
</script>
<style>
@import url('https://fonts.googleapis.com/css2?family=Inter:wght@300;400;500;600;700&display=swap');
body {
font-family: 'Inter', sans-serif;
background: linear-gradient(135deg, #f0f9ff 0%, #e0f2fe 100%);
min-height: 100vh;
}
.molecule-card {
transition: all 0.3s ease;
box-shadow: 0 4px 20px rgba(0, 0, 0, 0.05);
}
.molecule-card:hover {
transform: translateY(-5px);
box-shadow: 0 10px 25px rgba(99, 102, 241, 0.2);
}
.terminal-output {
font-family: 'SFMono-Regular', Consolas, 'Liberation Mono', Menlo, monospace;
background: rgba(15, 23, 42, 0.9);
border-radius: 0.5rem;
}
.atom-pulse {
animation: pulse-slow 2s infinite;
}
.glow-border {
box-shadow: 0 0 15px rgba(99, 102, 241, 0.3);
}
.progress-bar {
height: 4px;
background: linear-gradient(90deg, #6366f1, #8b5cf6);
animation: progress-animation 2s infinite linear;
background-size: 200% 100%;
}
@keyframes progress-animation {
0% { background-position: 100% 0; }
100% { background-position: -100% 0; }
}
.orbital-animation {
animation: float 8s ease-in-out infinite;
}
.orbital-animation:nth-child(2) {
animation-delay: 1s;
}
.orbital-animation:nth-child(3) {
animation-delay: 2s;
}
</style>
</head>
<body class="min-h-screen py-8 px-4 sm:px-6 lg:px-8">
<div class="max-w-6xl mx-auto">
<!-- 页眉 -->
<header class="text-center mb-12">
<div class="flex items-center justify-center mb-4">
<div class="w-12 h-12 rounded-full bg-gradient-to-r from-primary to-secondary flex items-center justify-center mr-3">
<i class="fas fa-atom text-white text-xl"></i>
</div>
<h1 class="text-4xl font-bold bg-clip-text text-transparent bg-gradient-to-r from-primary to-accent">DFT Agent</h1>
</div>
<p class="text-lg text-slate-600 max-w-2xl mx-auto">
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
</p>
</header>
<!-- 主内容区 -->
<main class="grid grid-cols-1 lg:grid-cols-3 gap-8">
<!-- 输入区域 -->
<div class="lg:col-span-1">
<div class="bg-white rounded-2xl p-6 molecule-card">
<h2 class="text-xl font-semibold text-slate-800 mb-4 flex items-center">
<i class="fas fa-keyboard mr-2 text-secondary"></i>计算输入
</h2>
<div class="mb-6">
<label class="block text-sm font-medium text-slate-700 mb-2">输入分子结构</label>
<div class="relative">
<input
type="text"
id="molecule-input"
placeholder="例如: 计算LiNa的能量"
class="w-full px-4 py-3 border border-slate-300 rounded-lg focus:ring-2 focus:ring-primary focus:border-transparent transition"
>
<button
id="calculate-btn"
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"
>
计算
</button>
</div>
</div>
<div class="mt-8">
<h3 class="text-lg font-medium text-slate-800 mb-3 flex items-center">
<i class="fas fa-history mr-2 text-secondary"></i>最近计算
</h3>
<ul class="space-y-2">
<li class="flex items-center justify-between bg-slate-50 p-3 rounded-lg">
<span class="text-slate-700">H₂O</span>
<span class="text-sm text-slate-500">-76.42 eV</span>
</li>
<li class="flex items-center justify-between bg-slate-50 p-3 rounded-lg">
<span class="text-slate-700">CO₂</span>
<span class="text-sm text-slate-500">-187.65 eV</span>
</li>
<li class="flex items-center justify-between bg-slate-50 p-3 rounded-lg">
<span class="text-slate-700">CH₄</span>
<span class="text-sm text-slate-500">-40.52 eV</span>
</li>
</ul>
</div>
</div>
<div class="bg-white rounded-2xl p-6 molecule-card mt-8">
<h2 class="text-xl font-semibold text-slate-800 mb-4 flex items-center">
<i class="fas fa-info-circle mr-2 text-secondary"></i>DFT计算说明
</h2>
<p class="text-slate-600 mb-3">
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。
</p>
<ul class="text-slate-600 space-y-2">
<li class="flex items-start">
<i class="fas fa-check-circle text-green-500 mt-1 mr-2"></i>
<span>输入分子式（如H₂O, CO₂）</span>
</li>
<li class="flex items-start">
<i class="fas fa-check-circle text-green-500 mt-1 mr-2"></i>
<span>系统自动生成分子结构</span>
</li>
<li class="flex items-start">
<i class="fas fa-check-circle text-green-500 mt-1 mr-2"></i>
<span>实时显示计算过程</span>
</li>
<li class="flex items-start">
<i class="fas fa-check-circle text-green-500 mt-1 mr-2"></i>
<span>获取HOMO/LUMO轨道可视化</span>
</li>
</ul>
</div>
</div>
<!-- 输出区域 -->
<div class="lg:col-span-2">
<div class="bg-white rounded-2xl p-6 molecule-card">
<h2 class="text-xl font-semibold text-slate-800 mb-4 flex items-center">
<i class="fas fa-microchip mr-2 text-secondary"></i>计算过程
</h2>
<div id="calculation-status" class="mb-6">
<div class="flex items-center mb-2">
<div class="w-6 h-6 rounded-full bg-primary flex items-center justify-center mr-2">
<i class="fas fa-play text-white text-xs"></i>
</div>
<span class="text-slate-800">准备开始计算...</span>
</div>
<div class="progress-bar w-full rounded-full"></div>
</div>
<div class="terminal-output p-4 rounded-lg mb-6">
<div id="terminal-content" class="text-green-400 text-sm h-64 overflow-y-auto">
<div>> DFT Agent 已就绪</div>
<div>> 等待用户输入...</div>
</div>
</div>
<div class="grid grid-cols-1 md:grid-cols-2 gap-4 mb-6">
<div class="bg-slate-50 rounded-lg p-4">
<h3 class="font-medium text-slate-700 mb-2 flex items-center">
<i class="fas fa-cube mr-2 text-secondary"></i>分子结构
</h3>
<div id="molecule-structure" class="flex items-center justify-center h-48">
<div class="text-center text-slate-400">
<i class="fas fa-molecule text-4xl mb-2"></i>
<p>等待分子结构数据...</p>
</div>
</div>
</div>
<div class="bg-slate-50 rounded-lg p-4">
<h3 class="font-medium text-slate-700 mb-2 flex items-center">
<i class="fas fa-bolt mr-2 text-secondary"></i>能量信息
</h3>
<div id="energy-info" class="h-48 flex items-center justify-center">
<div class="text-center text-slate-400">
<i class="fas fa-battery-quarter text-4xl mb-2"></i>
<p>计算完成后显示能量数据</p>
</div>
</div>
</div>
</div>
<div class="mb-6">
<h3 class="font-medium text-slate-700 mb-3 flex items-center">
<i class="fas fa-orbit mr-2 text-secondary"></i>分子轨道
</h3>
<div class="grid grid-cols-1 md:grid-cols-2 gap-4">
<div class="bg-slate-50 rounded-lg p-4">
<h4 class="text-sm font-medium text-slate-600 mb-2">HOMO (最高占据分子轨道)</h4>
<div id="homo-orbital" class="flex items-center justify-center h-40">
<div class="text-center text-slate-400">
<i class="fas fa-circle-notch text-3xl mb-2 orbital-animation"></i>
<p class="text-sm">计算中...</p>
</div>
</div>
</div>
<div class="bg-slate-50 rounded-lg p-4">
<h4 class="text-sm font-medium text-slate-600 mb-2">LUMO (最低未占分子轨道)</h4>
<div id="lumo-orbital" class="flex items-center justify-center h-40">
<div class="text-center text-slate-400">
<i class="fas fa-circle-notch text-3xl mb-2 orbital-animation" style="animation-delay: 0.5s"></i>
<p class="text-sm">计算中...</p>
</div>
</div>
</div>
</div>
</div>
<div class="flex justify-end">
<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">
<i class="fas fa-download mr-2"></i>导出结果
</button>
</div>
</div>
</div>
</main>
<!-- 页脚 -->
<footer class="mt-12 text-center text-slate-500 text-sm">
<p>DFT Agent - 密度泛函理论计算平台 © 2023 | 量子化学计算工具</p>
<p class="mt-1">本系统仅用于科研和教育目的</p>
</footer>
</div>
<script>
document.addEventListener('DOMContentLoaded', function() {
const moleculeInput = document.getElementById('molecule-input');
const calculateBtn = document.getElementById('calculate-btn');
const terminalContent = document.getElementById('terminal-content');
const moleculeStructure = document.getElementById('molecule-structure');
const energyInfo = document.getElementById('energy-info');
const homoOrbital = document.getElementById('homo-orbital');
const lumoOrbital = document.getElementById('lumo-orbital');
// 模拟分子结构图
const moleculeImages = {
'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>',
'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>',
'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>'
};
// 模拟能量数据
const energyData = {
'LiNa': {
total: '-5.42 eV',
fermi: '-2.15 eV',
homo: '-3.78 eV',
lumo: '-1.25 eV'
},
'H2O': {
total: '-76.42 eV',
fermi: '-7.18 eV',
homo: '-9.25 eV',
lumo: '-0.87 eV'
},
'default': {
total: '-0.00 eV',
fermi: '-0.00 eV',
homo: '-0.00 eV',
lumo: '-0.00 eV'
}
};
// 模拟轨道图
const orbitalImages = {
'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>',
'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>'
};
// 添加终端输出
function addTerminalOutput(message) {
const newLine = document.createElement('div');
newLine.textContent = '> ' + message;
newLine.className = 'terminal-line';
terminalContent.appendChild(newLine);
terminalContent.scrollTop = terminalContent.scrollHeight;
}
// 模拟计算过程
function simulateCalculation(molecule) {
// 重置显示
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>';
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>';
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>';
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>';
// 清空终端
terminalContent.innerHTML = '';
// 开始模拟计算过程
addTerminalOutput(`开始计算: ${molecule}`);
setTimeout(() => {
addTerminalOutput('解析分子式...');
addTerminalOutput('生成初始几何结构...');
// 显示分子结构
setTimeout(() => {
moleculeStructure.innerHTML = moleculeImages[molecule] || moleculeImages['default'];
addTerminalOutput('分子结构生成完成');
}, 1500);
setTimeout(() => {
addTerminalOutput('初始化DFT计算参数...');
addTerminalOutput('使用PBE交换关联泛函');
addTerminalOutput('设置截断能量: 500 eV');
}, 3000);
setTimeout(() => {
addTerminalOutput('开始自洽场迭代...');
// 模拟迭代过程
for (let i = 1; i <= 5; i++) {
setTimeout(() => {
addTerminalOutput(`SCF迭代 ${i}: 能量变化 = ${(0.05 - i*0.01).toFixed(4)} eV`);
}, 3000 + i*1000);
}
}, 5000);
setTimeout(() => {
addTerminalOutput('自洽场收敛完成');
addTerminalOutput('计算总能...');
// 显示能量信息
const energy = energyData[molecule] || energyData['default'];
energyInfo.innerHTML = `
<div class="space-y-2">
<div class="flex justify-between">
<span class="text-slate-600">总能量:</span>
<span class="font-medium">${energy.total}</span>
</div>
<div class="flex justify-between">
<span class="text-slate-600">费米能级:</span>
<span class="font-medium">${energy.fermi}</span>
</div>
<div class="flex justify-between">
<span class="text-slate-600">HOMO能量:</span>
<span class="font-medium">${energy.homo}</span>
</div>
<div class="flex justify-between">
<span class="text-slate-600">LUMO能量:</span>
<span class="font-medium">${energy.lumo}</span>
</div>
<div class="mt-4 pt-2 border-t border-slate-200">
<span class="text-sm text-slate-500">带隙: ${(parseFloat(energy.lumo) - parseFloat(energy.homo)).toFixed(2)} eV</span>
</div>
</div>
`;
addTerminalOutput('计算分子轨道...');
}, 10000);
setTimeout(() => {
addTerminalOutput('可视化HOMO/LUMO轨道...');
// 显示轨道图
homoOrbital.innerHTML = orbitalImages['homo'];
lumoOrbital.innerHTML = orbitalImages['lumo'];
addTerminalOutput('计算完成!');
}, 12000);
}, 500);
}
// 计算按钮事件
calculateBtn.addEventListener('click', function() {
const molecule = moleculeInput.value.trim();
if (!molecule) {
alert('请输入分子式');
return;
}
// 简单提取分子式
let mol = 'default';
if (molecule.includes('LiNa') || molecule.includes('lina')) mol = 'LiNa';
if (molecule.includes('H2O') || molecule.includes('水') || molecule.includes('water')) mol = 'H2O';
simulateCalculation(mol);
});
// 示例：模拟输入
moleculeInput.value = '计算LiNa的能量';
});
</script>
<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>
</html>