查看运动中的Materials Square
在浏览器中设置、运行和分析计算的简短演示演练。
经现场验证
- 30,000+
- 注册用户
- 100+
- 到达国家/地区
- 10+
- 服务年限
- 40+
- 大学和实验室
核心能力
从单个 Web UI 配置、运行和分析计算 — 无需单独的 Linux 环境。
DFT模拟
Quantum ESPRESSO 上的自动化工作流程。从 GUI 和模板配置计算 — 无需手写输入板。
分子动力学
在同一平台上运行基于 LAMMPS 的 MD，并将结果自动链接到下游分析。
CALPHAD
来自同一界面的基于 OpenCALPHAD 的相平衡计算 — 合金设计和热力学评估，触手可及。
无需 Linux
环境设置、终端命令和调度程序调整全部消失。通过点击和表单运行一切。
弹性云计算
当您需要时启动数百个核心。跳过集群安装和调度工作，专注于结果。
可视化和分析
结构、电子结构、DOS 和能带的内置查看器 — 无需离开平台即可解释结果。
What gets calculated, and how
Three families of calculation share one interface. Which one you reach for depends on the length and time scale the property you want lives at.
DFT — properties from the electronic structure
Density functional theory solves for electron behaviour directly, giving lattice constants, formation energies, band structures, densities of states and surface adsorption energies. Unlike methods that lean on measured data, it applies to compositions with no experimental values and to structures nobody has synthesised yet. The backend is Quantum ESPRESSO, and instead of writing input cards you adjust parameters in a template built for the calculation you want. Cutoff energy, k-point mesh and pseudopotential choice drive the result, so they carry defaults but stay on screen — hidden, they leave you unable to explain later where a number came from.
Molecular dynamics — systems that move in time
MD integrates the equations of motion under a force field, reaching the tens to hundreds of thousands of atoms and the nanosecond timescales DFT cannot. Diffusion coefficients, thermal conductivity, elastic and mechanical properties, and polymer chain behaviour all need that statistical average to mean anything. The backend is LAMMPS, and finished trajectories flow straight into the analysis tools on the same platform.
CALPHAD — phase equilibria and alloy design
CALPHAD computes phase equilibria across composition and temperature from thermodynamic databases. In alloy design it narrows down which phases appear where, and which composition windows are single-phase, before any experiment is run. It is built on OpenCALPHAD, and formation energies from DFT can feed the thermodynamic assessment inside the same account.
Choosing between them
A few hundred atoms and an electronic-structure answer means DFT; tens of thousands of atoms and time-dependent behaviour means MD; a map over composition and temperature means CALPHAD. Real projects move between all three, which is why keeping them on one platform is faster than installing and learning three separate toolchains.
How far to trust a calculated number
A simulated value means nothing as a number unless the method and settings come with it. Convergence testing — raising the cutoff and k-point density until the property of interest stops moving — a check against a similar system with known measurements, and a record of the functional and pseudopotentials used, are what let somebody else reproduce and cite the result. That is why the platform keeps the settings of every calculation alongside its output in your account.
它是如何运作的
从注册到结果只需三个步骤 - 无需基础设施设置。
-
01
注册并加载结构
通过电子邮件注册，然后上传晶体结构或从内置数据库中提取一个。
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02
配置并运行
选择计算模板，调整参数，一键提交云端。
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03
分析并继续
在内置查看器中可视化结果、下载数据或链接到下一个计算中。
团队在哪里使用它
电池及能源材料
筛选电极材料、绘制离子扩散路径并分析电解质反应。
催化与表面科学
表面吸附能、NEB 反应路径和活性位点的识别。
半导体与器件
缺陷形成能、电子结构分析和定量掺杂效应。
本科及研究生教学
计算化学和材料课程——全班可立即使用，无安装负担。
Materials Square — frequently asked questions
What calculations can I run on Materials Square?
DFT with Quantum ESPRESSO, molecular dynamics with LAMMPS, and CALPHAD phase equilibria with OpenCALPHAD — all from the same web interface, from structure preparation through electronic structure, DOS and band visualisation.
Do I need to know Linux or how to set up a compute environment?
No. Environment setup, terminal commands and scheduler configuration all sit on the platform side. You load a structure in the browser and adjust the parameters of a calculation template.
Is there anything to install, or a server to prepare?
No. A web browser is enough. Calculations run in the cloud, so there is no workstation or cluster to prepare, and hundreds of cores can be brought in the moment you need them.
How is it priced?
Signing up is free, and you pay only for the cloud computing resources your simulations actually consume — no idle hardware to carry. Team and institutional terms are arranged through the contact page.
Can it be used for university teaching?
Yes. It is used in computational chemistry and materials engineering lab courses. Students install nothing, so there is no class setup burden, and seats can be provisioned per head.
Which research fields use it most?
Battery and energy materials (electrode screening, ion diffusion), catalysis and surface science (adsorption energies, NEB reaction paths), and semiconductors and devices (defect formation energies, doping effects).