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 | C2/c (15) | 27.414 | 11.042 | 16.961 | 90.00 | 127.25 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.470 | 10.784 | 16.352 | 90.00 | 124.55 | 90.00 | -2815.994 eV | 1.81% | Download CIF |
| MACE-OFF | C2/c (15) | 26.498 | 10.998 | 16.729 | 90.00 | 127.20 | 90.00 | -315950.968 kJ/mol | 0.85% | Download CIF |
| UMA Best | C2/c (15) | 27.045 | 11.015 | 16.854 | 90.00 | 126.92 | 90.00 | -2801.015 eV | 0.40% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.383 | 10.809 | 16.349 | 90.00 | 124.52 | 90.00 | -2815.993 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.478 | 11.019 | 16.630 | 90.00 | 127.96 | 90.00 | -315951.104 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.960 | 11.124 | 16.993 | 90.00 | 128.39 | 90.00 | -2800.793 eV | 0.54% | 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.