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) | 5.591 | 11.329 | 13.432 | 75.68 | 78.08 | 75.83 | - | - | Download CIF |
| MACE | P-1 (2) | 5.467 | 11.377 | 12.938 | 73.12 | 77.84 | 76.10 | -562.682 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 5.469 | 11.161 | 12.901 | 74.68 | 77.83 | 75.86 | -62366.284 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 5.575 | 11.331 | 13.383 | 75.50 | 78.05 | 75.83 | -558.253 eV | 0.13% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.104 | 5.463 | 14.417 | 90.00 | 122.15 | 90.00 | -562.691 eV | 65.80% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.576 | 5.543 | 14.439 | 90.00 | 122.75 | 90.00 | -62366.287 kJ/mol | 64.19% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.089 | 5.586 | 14.840 | 90.00 | 122.31 | 90.00 | -558.231 eV | 66.11% | 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.