Reaction Paths (NEB)

This demo uses synthetic Li-in-MgO geometries, energies, and forces to exercise the viewer; none of the values are physical predictions.

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image 0 (1/7) 0 eV
Forward barrier
0.8339 eV
Reverse barrier
0.6539 eV
Reaction energy
0.18 eV
Highest image
#3 at 0.9563 Å
Fitted saddle (force-hermite)
+0.00691 eV above image #3

Arc length uses minimum-image displacements across periodic boundaries.

Discrete and fitted barriers

The highest computed image is #3, at 0.8339 eV. The force-hermite fit peaks 0.00691 eV higher between images #3 and #4; the viewer reports both values explicitly.

Comparing mechanisms

Both paths share endpoints, hence the same reaction energy; only the route and the barrier differ. The direct hop demonstrates force-projected fitting; the curved hop demonstrates the energy-only cubic fallback.

Input format

Drop matterviz-reaction-path JSON, multi-frame extended XYZ from ase.io.write("neb.xyz", images), or loose single-structure files onto the viewer above. Extended XYZ uses energy= and Properties=...:forces:...; loose structures are assembled into one path in drop order and each requires a numeric properties.energy.

{
  "format": "matterviz-reaction-path",
  "version": 1,
  "energy_unit": "eV",
  "paths": {
    "direct hop": {
      "images": [
        {
          "energy": -284.317,
          "forces": [[0.0, 0.0, -0.09]],
          "structure": {
            "lattice": {
              "matrix": [
                [4.21, 0, 0],
                [0, 4.21, 0],
                [0, 0, 4.21]
              ]
            },
            "sites": [{ "species": [{ "element": "Li", "occu": 1 }], "abc": [0.5, 0.5, 0.5] }]
          }
        }
      ]
    }
  }
}

A single path may use a top-level images array. Convert VASP 00/, 01/ … directories first because browsers cannot ingest an ordered directory layout.