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记录一下检索到一篇分子动力学模拟数据后处理的软件。
感谢论文的原作者!
主要功能:
Structure Analysis
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Ackland Jones Analysis
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CentroSymmetry Parameter
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Common Neighbor Analysis
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Common Neighbor Parameter
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Atomic Structure Entropy
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Steinhardt Bondorder
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Radiul Distribution Function
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Polyhedral Template Matching
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Identify stacking faults (SFs) and twinning boundary (TBs)
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Potential Analysis
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Generate EAM/alloy Potential
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Read EAM/alloy Potential
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Average EAM/alloy Potential
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Calculate Atomic Force and Energy by EAM/alloy
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Melting Analysis
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Mean Squared Displacement
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Lindemann Parameter
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Identify Solid/Liquid Phase
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Geometry Structure Creation
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Generate Standard Lattice Structure
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Generate Polycrystal
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Neighbor Search
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Neighbor Atoms within Fixed Distance
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Neighbor Atoms within Fixed Number
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I/O
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Load Dump, Data, POSCAR, XYZ format
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Export Dump, Data, POSCAR, XYZ format
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Other
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Void Distribution
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Cluster Analysis
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Replication
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Warren Cowley Parameter
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Identify species
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Average Atomic Temperature
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Atomic Voronoi Volume
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Multi-dimensional Spatial Binning
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Parallelly Compress file to .gz format
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Figure 1
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Figure 4
Figure 5
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