Advanced Carbon Structure Platform

A specialized repository containing over 30,000 carbon configurations. Designed to support machine learning potential construction, phase transition analysis, and structural exploration.

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Platform Features

3D Structure Explorer

A high-performance web tool to filter, visualize, and analyze carbon allotropes in real-time.

  • Interactive 3D Rendering: Fluidly rotate and zoom in on atomic configurations using native WebGL technology.
  • Advanced Data Filtering: Instantly search through 30,000+ structures by energy thresholds, symmetry groups, or atomic count.
  • ML Potential Evaluation: Compare DFT calculated energies to assess the accuracy of neural network potentials (e.g., zsc-carbon-NN).
  • Simulation Ready Workflow: Identify critical phase transition intermediate states for complex molecular dynamics.

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Carbon Encyclopedia

Phase Transitions

Comprehensive data on the transformation mechanisms between graphite, diamond, and intermediate amorphous states under extreme pressure conditions.

Machine Learning Potentials

Resources on the training and validation of neural network potentials for accurate mapping of the carbon potential energy surface.

Molecular Dynamics (MD)

Guidelines for utilizing LAMMPS with custom structure data to simulate complex structural evolution.