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) | 17.912 | 11.628 | 7.701 | 90.00 | 95.84 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 16.885 | 11.685 | 7.711 | 90.00 | 96.57 | 90.00 | -1046.121 eV | 1.13% | Download CIF |
| MACE-OFF | Cc (9) | 17.757 | 11.361 | 7.462 | 90.00 | 95.17 | 90.00 | -124495.221 kJ/mol | 1.11% | Download CIF |
| UMA Best | Cc (9) | 17.919 | 11.630 | 7.702 | 90.00 | 95.83 | 90.00 | -1041.648 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 16.813 | 11.735 | 7.731 | 90.00 | 96.31 | 90.00 | -1046.115 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 17.272 | 11.408 | 7.577 | 90.00 | 93.71 | 90.00 | -124495.225 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Cc (9) | 17.389 | 11.635 | 7.784 | 90.00 | 95.21 | 90.00 | -1041.644 eV | 0.73% | 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.