HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.431 | 9.534 | 11.887 | 88.60 | 78.38 | 82.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.156 | 9.410 | 11.620 | 88.40 | 77.00 | 83.09 | -538.173 eV | 1.39% | Download CIF |
| MACE-OFF | P-1 (2) | 7.129 | 9.328 | 11.473 | 88.13 | 77.64 | 82.84 | -57346.422 kJ/mol | 1.74% | Download CIF |
| UMA Best | P-1 (2) | 7.291 | 9.453 | 11.767 | 88.38 | 78.25 | 82.52 | -535.287 eV | 0.68% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.153 | 9.377 | 11.661 | 88.35 | 76.18 | 82.30 | -538.166 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.260 | 9.291 | 11.469 | 89.02 | 74.60 | 80.41 | -57346.436 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.409 | 9.335 | 11.896 | 88.78 | 74.55 | 80.73 | -535.284 eV | 0.97% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.