Tools

Chemistry

• Molecular structure

  Run GFN2-xTB structure and electronic-property calculations and full CREST conformer searches locally in your browser.

• Ketcher Online Molecular Structure Editor

  Draw molecular structures and export MOL, SDF, SMILES, KET or SVG files.

• Nernst, Gibbs & Stoichiometry Calculators

  Amounts, solutions, reaction quantities and physical relations.

• Product prediction

  Run ASKCOS / Pistachio FP32 locally in your browser to rank up to five product candidates.

• Retrosynthesis planning

  Run AiZynthFinder locally with USPTO templates, MCTS and a 17.4-million-entry ZINC stock.

• Vibrations & IR

  Calculate harmonic frequencies, infrared intensities and isotope shifts locally with GFN2-xTB.

• Coordinate scan

  Calculate rigid bond, angle and dihedral energy scans locally with GFN2-xTB.

• Reaction progress

  Analyse concentration–time data with Auto-VTNA to estimate empirical reaction orders.

Structure & microscopy

• Otsu Image Segmentation & Grain Measurement

  Calibrate images, measure grains and compare thresholded regions.

• Bragg’s Law & XRD Peak Indexing Online

  Use Bragg’s law and cubic indexing to compare XRD peaks and estimate lattice parameters.

Mechanical properties

• Analyse tensile data

  Import engineering stress–strain data, inspect the loading curve and compare fit intervals.

• Directional Young’s modulus

  Calculate direction-dependent stiffness from a source compliance tensor.

• Kaplan–Meier Fatigue Survival & S–N Analysis

  Compare stress–life trends, scatter and specimens that survived the test.

• Hall–Petch Online Strength Fitting

  Fit grain size and yield stress with the Hall–Petch relation and inspect residuals.

• Maxwell Stress Relaxation Fitting Online

  Compare measured holds, fit relaxation times and inspect residuals.

• Analyse creep data

  Compare strain–time curves, interval rates and changes in rate.

Processing & transformations

• Newtonian & Power-Law Rheology Fitting

  Fit Newtonian and power-law flow models to viscosity data and inspect residuals.

• Analyse oscillatory shear

  Compare storage and loss moduli, complex viscosity and crossover frequencies.

• Arrhenius Online Diffusion Fitting

  Import temperature and diffusivity data, fit an Arrhenius relation and inspect residuals.

• JMAK & Avrami Online Kinetics Fitting

  Fit isothermal transformation data with the JMAK (Avrami) model and compare transformation times.

• Compare shrinkage and density

  Compare powder compacts before and after treatment, with dimensional uncertainty and thermal history.

• CALPHAD & pycalphad Al–Zn Phase Equilibrium

  Calculate Al–Zn phase equilibria with CALPHAD thermodynamics and pycalphad.

• Fick’s Law Diffusion Calculator

  Calculate concentration profiles and penetration depths for one-dimensional diffusion.

Transport & energy

• Analyse charge and discharge

  Import battery cycles and compare capacity, energy and efficiency.

• Hall Effect & Van der Pauw Analysis

  Import field and current reversals, then compare carrier density and mobility.

• Analyse magnetic loops

  Import B–H or M–H cycles and compare crossings, loop energy and power.

• Fourier Heat Conduction Calculator

  Calculate heat flux and temperature drops across layers and interfaces.

• Compare measured thin films

  Load ZnO and ITO contact measurements and compare current dependence.

Optics & devices

• Analyse spectra

  Import spectra, adjust baselines and compare peaks, widths and areas.

• Fresnel Reflectance & Absorption Calculator

  Calculate interface reflectance and internal attenuation from source optical constants.

• Compare OLED efficiency and lifetime

  Screen published devices against EQE and LT50 requirements, or compare emitter, device and surface changes.

• Simulate light emission

  Change excited-state rates, compare photon yield and timing, and examine density-dependent losses.

Measurement & uncertainty

• Least-Squares Calibration Online

  Fit calibration lines by ordinary or weighted least squares and calculate uncertainty intervals.

• Welch & Paired Measurement Comparison

  Separate scatter from uncertainty and compare independent specimens or matched pairs.

• Data trends

  Compare separate series, fit selected intervals and inspect residuals from source data or your CSV.

• Covariance Uncertainty Propagation Calculator

  Propagate measurement uncertainty with first-order covariance analysis, including correlated inputs.

工具

选择具体科学任务：分子几何与 IR、ASKCOS 产物预测、AiZynthFinder 逆合成、VTNA 动力学、CALPHAD、曲线拟合与不确定度分析。

Mol2Mat 连接分子几何、构象搜索、反应预测、逆合成与定量数据分析。浏览器 Worker 在用户设备运行 GFN2-xTB 与 CREST WebAssembly 引擎、ASKCOS FP32 推理及 AiZynthFinder 路线搜索。绘图或来源记录中的结构可进入计算，再用于后续分析。