查看運動中的Materials Square
在瀏覽器中設定、執行和分析計算的簡短示範演練。
經現場驗證
- 30,000+
- 註冊用戶
- 100+
- 到達國家/地區
- 10+
- 服務年限
- 40+
- 大學和實驗室
核心能力
從單一 Web UI 設定、運行和分析計算 — 無需單獨的 Linux 環境。
DFT模擬
Quantum ESPRESSO 上的自動化工作流程。從 GUI 和範本配置計算 — 無需手寫輸入板。
分子動力學
在同一平台上執行基於 LAMMPS 的 MD，並將結果自動連結到下游分析。
CALPHAD
來自同一介面的基於 OpenCALPHAD 的相平衡計算 — 合金設計和熱力學評估，觸手可及。
無需 Linux
環境設定、終端命令和調度程序調整全部消失。透過點擊和表單運行一切。
彈性雲端運算
當您需要時啟動數百個核心。跳過叢集安裝和調度工作，專注於結果。
視覺化和分析
結構、電子結構、DOS 和能帶的內建檢視器 — 無需離開平台即可解釋結果。
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.
它是如何運作的
從註冊到結果只需三個步驟 - 無需基礎設施設置。
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01
註冊並加載結構
透過電子郵件註冊，然後上傳晶體結構或從內建資料庫中提取一個。
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02
配置並運行
選擇計算模板，調整參數，一鍵提交雲端。
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03
分析並繼續
在內建檢視器中可視化結果、下載資料或連結到下一個計算。
團隊在哪裡使用它
電池及能源材料
篩選電極材料、繪製離子擴散路徑並分析電解質反應。
催化與表面科學
表面吸附能、NEB 反應路徑和活性位點的辨識。
半導體與裝置
缺陷形成能、電子結構分析與定量摻雜效應。
本科及研究生教學
計算化學和材料課程－全班可立即使用，無安裝負擔。
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).