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 | P1 (1) | 6.448 | 14.837 | 16.558 | 94.54 | 96.42 | 102.09 | - | - | Download CIF |
| MACE | P1 (1) | 6.445 | 14.511 | 16.073 | 94.46 | 98.15 | 101.24 | -994.653 eV | 1.11% | Download CIF |
| MACE-OFF | P1 (1) | 6.376 | 14.682 | 16.329 | 94.73 | 97.26 | 102.15 | -102955.407 kJ/mol | 0.69% | Download CIF |
| UMA Best | P1 (1) | 6.455 | 14.830 | 16.409 | 94.32 | 96.91 | 102.12 | -990.847 eV | 0.25% | Download CIF |
| GAFF+MACE | P1 (1) | 6.364 | 14.599 | 16.246 | 94.86 | 97.98 | 102.05 | -994.381 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.401 | 14.528 | 15.942 | 94.93 | 98.57 | 102.00 | -102955.560 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P1 (1) | 6.422 | 14.778 | 16.469 | 94.45 | 96.72 | 102.03 | -990.841 eV | 0.26% | 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.