ALKEMIE Matter Studio

index：

  • Introduction
  • Application
  • Architecture
  • Installation
  • High-throughput examples
    • High-throughput 1000-level Calculation Process
      • High-Throughput Overall Process
      • Specific operation examples of high throughput computing process
    • Dynamic Monte Carlo
    • First Principles Coupled With Thermodynamics Gibbs
    • First-principles And Body Modulus Coupling
    • Curie temperature calculation
    • Construct vacancy configurations and perform first-principles static calculations
    • Construct the doping configuration of phase change materials and perform first-principles static calculations
    • Construct the grain boundary configuration of phase change materials and perform first-principles static calculations
    • Construct atom configurations of substitution types and perform first-principles static calculations
    • Construct tetrahedral and octahedral interstitial atom configurations and perform first-principles static calculations
    • Index structure and visualization in 180,000 databases through Finder
    • High-throughput Automatic Calculation Process：First-principles Relaxation Calculation
    • First-principles Band Calculation
    • First-principles Density Of States Calculation
    • First-principles HSE Calculation
    • First-principles NEB Calculation
    • Lammps Relaxation Calculation
    • Viewing the multitasking working status of the computing module
    • Delete specified task
    • Change the high-throughput task queue
    • Automatic Analysis of Energy Volume
    • Automatic Format Display Of Energy, Volume, Band Gap
    • Automatic Statistical Analysis Of Energy, Volume, Band Gap
    • Automatic Scatter Plot Distribution Of Energy, Volume, Band Gap
    • Density analysis of electrical properties of materials
    • Band Diagram Analysis of Electrical Properties of Materials
    • OpenPhase Workflow
    • Opencalphd Workflow
    • Automatically Convert Data
    • Automatic Training Model
    • Automatic Prediction Based on Model
    • Automatically Link Large-scale Molecular Dynamics ASE for Simulation
  • Details of Widgets
  • Furture
ALKEMIE Matter Studio
ALKEMIE
中文 | English

High-throughput 1000-level Calculation Process¶

  • High-Throughput Overall Process
    • Basic concepts of high-throughput modeling（MultiPoscar）
    • Basic concepts of workflow examples
    • Basic concepts of database configuration and task submission
    • Data Analysis Examples
  • Specific operation examples of high throughput computing process
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© Copyright 2021, Zefeng Li, Guanjie Wang Last updated on Wed, 24 Mar 2021 16:40:52.

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