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) | 14.725 | 16.200 | 6.768 | 90.00 | 91.99 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 14.538 | 15.723 | 6.537 | 90.00 | 93.18 | 90.00 | -1102.631 eV | 1.38% | Download CIF |
| MACE-OFF | Cc (9) | 14.469 | 15.711 | 6.592 | 90.00 | 93.18 | 90.00 | -122883.864 kJ/mol | 1.34% | Download CIF |
| UMA Best | Cc (9) | 14.705 | 16.165 | 6.747 | 90.00 | 92.04 | 90.00 | -1094.644 eV | 0.11% | Download CIF |
| GAFF+MACE | Cc (9) | 14.521 | 15.773 | 6.504 | 90.00 | 93.19 | 90.00 | -1102.626 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 14.426 | 15.702 | 6.607 | 90.00 | 93.23 | 90.00 | -122883.873 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Cc (9) | 14.638 | 16.247 | 6.709 | 90.00 | 91.38 | 90.00 | -1094.581 eV | 0.35% | 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.