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) | 8.916 | 23.665 | 7.924 | 90.00 | 107.02 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 8.642 | 22.705 | 7.749 | 90.00 | 104.30 | 90.00 | -1030.664 eV | 1.81% | Download CIF |
| MACE-OFF | Cc (9) | 8.720 | 23.211 | 7.507 | 90.00 | 104.01 | 90.00 | -108247.503 kJ/mol | 1.84% | Download CIF |
| UMA Best | Cc (9) | 8.829 | 23.560 | 7.825 | 90.00 | 106.16 | 90.00 | -1026.802 eV | 0.53% | Download CIF |
| GAFF+MACE | Cc (9) | 8.246 | 22.915 | 8.023 | 90.00 | 104.24 | 90.00 | -1030.659 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 8.648 | 23.164 | 7.542 | 90.00 | 103.65 | 90.00 | -108247.502 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | Cc (9) | 8.388 | 23.510 | 8.096 | 90.00 | 105.11 | 90.00 | -1026.812 eV | 1.64% | 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.