TRACE
Ring and cage topology with full cage geometry: SEC, nSEC and incomplete cages.
Hsu & Lin · J. Chem. Theory Comput. 2025Hydrate cages, measured locally.
Drop a GROMACS or LAMMPS trajectory. TRACE, HTR, GRADE and CHILL+ run in WebAssembly on your own CPU, and none of your data leaves the machine.
- .gro .xtc .trr .tpr
- LAMMPS data + dump
- 0 bytes uploaded
5¹² / small cageGenIce2 CS1 · CS2 → TRACE
mean O–O 0.279 nmreal oxygen coordinates · MIC-unwrapped
- 20
- 30
- 12
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TRACE, HTR, GRADE, CHILL+, F3 / F4, Guest occupancy, .gro .xtc .trr .tpr, LAMMPS data + dump, Path-traced figures, Blender bundle, Rust → WASM, Zero upload
Methods
index
HTR
Fixed 0.35 nm oxygen graph, primitive 4/5/6 rings, periodic cage centres.
Liu et al. · Nanotechnology Reviews 2022GRADE
Canonical 5¹², 5¹²6² and 5¹²6⁴ counts, and guest-filled cages.
Mahmoudinobar & Dias · Comput. Phys. Commun. 2019CHILL+
Ice Ih, ice Ic, clathrate and liquid classes per water, across a trajectory.
Nguyen & Molinero · J. Phys. Chem. B 2015F3 / F4
Tetrahedral and torsional order parameters, global and per water.
Definitions in the docsOccupancy
Algorithm-owned guest assignment with θₛ and θₗ per cage type.
New engine 0.3.18Exact on
reference crystals
- 512
- 192
- 216
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Questions, bugs,
a structure that breaks it?
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