Examples

• Energy Baseline Shift
  • 1. 先看能量图
  • 2. 按这个例子设置
  • 3. 看结果是否正确
• Select Structures by Index
  • Enter the Indices
  • Verify Before Processing
• Review Suspicious Structures
  • Run Both Checks
  • Treat the Selection as a Review List
• Review Largest-Error Structures
  • 1. 先激活要检查的图
  • 2. 输入要复核的结构数
  • 3. 逐个判断误差来源
• Farthest-Point Sampling
  • 1. 打开描述符图
  • 2. 第一次这样设置
  • 3. 导出选中的代表结构
• Edit Structure Metadata in Batches
  • Limit the Edit Scope First
  • Verify the Result Immediately
• Training set check and distributions
  • Start with the complete training set
  • Inspect Forces and Other Key Fields
• Add or Subtract DFT-D3
  • 1. 先保存原始数据
  • 2. 泛函必须与原计算一致
  • 3. 看标签是否按预期改变
• Learn the Card System with One Workflow
  • First, Understand the Buttons on Every Card
  • Build the Example
  • Do Not Confuse a Sequential Chain with Card Group
  • Check the Counts after Running
  • Are You Saving Structures or the Workflow?
• NEP Dataset Display Example
  • Import data
  • Play a trajectory
  • Filter the dataset
  • Export
• Descriptor Plotting Example
  • Export the descriptors
  • Plot the distribution