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) | 14.085 | 14.770 | 7.363 | 90.00 | 114.95 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.778 | 14.678 | 7.153 | 90.00 | 113.82 | 90.00 | -972.993 eV | 1.05% | Download CIF |
| MACE-OFF | Cc (9) | 13.980 | 14.428 | 7.278 | 90.00 | 115.25 | 90.00 | -120068.575 kJ/mol | 0.73% | Download CIF |
| UMA Best | Cc (9) | 14.055 | 14.729 | 7.350 | 90.00 | 114.99 | 90.00 | -968.562 eV | 0.12% | Download CIF |
| GAFF+MACE | Cc (9) | 13.760 | 14.734 | 7.073 | 90.00 | 112.90 | 90.00 | -973.008 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 13.982 | 14.421 | 7.290 | 90.00 | 115.64 | 90.00 | -120068.575 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | Cc (9) | 14.091 | 14.709 | 7.339 | 90.00 | 115.90 | 90.00 | -968.536 eV | 0.22% | 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.