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 | Cc (9) | 4.998 | 15.393 | 10.714 | 90.00 | 98.45 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 4.931 | 15.351 | 10.685 | 90.00 | 96.24 | 90.00 | -497.581 eV | 0.52% | Download CIF |
| MACE-OFF | Cc (9) | 4.557 | 15.602 | 11.022 | 90.00 | 100.61 | 90.00 | -74124.498 kJ/mol | 2.37% | Download CIF |
| UMA Best | Cc (9) | 4.998 | 15.406 | 10.725 | 90.00 | 98.47 | 90.00 | -494.109 eV | 0.03% | Download CIF |
| GAFF+MACE | Cc (9) | 4.552 | 15.437 | 11.062 | 90.00 | 93.84 | 90.00 | -497.613 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 4.258 | 15.891 | 11.364 | 90.00 | 95.33 | 90.00 | -74124.454 kJ/mol | 4.31% | Download CIF |
| GAFF+UMA | Cc (9) | 4.732 | 15.630 | 11.008 | 90.00 | 97.10 | 90.00 | -494.047 eV | 1.73% | 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.