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 | P-1 (2) | 11.295 | 12.936 | 18.672 | 108.58 | 96.72 | 104.17 | - | - | Download CIF |
| MACE | P-1 (2) | 10.906 | 12.776 | 18.537 | 109.11 | 97.49 | 104.50 | -1606.246 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 11.120 | 12.813 | 18.462 | 108.53 | 96.49 | 104.12 | -162132.537 kJ/mol | 0.64% | Download CIF |
| UMA Best | P-1 (2) | 11.298 | 12.939 | 18.677 | 108.58 | 96.72 | 104.17 | -1602.820 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.100 | 12.398 | 18.592 | 108.50 | 98.53 | 102.72 | -1606.086 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.287 | 12.431 | 18.384 | 108.73 | 97.11 | 102.49 | -162132.477 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.429 | 12.598 | 18.776 | 108.46 | 97.64 | 102.59 | -1602.538 eV | 0.97% | 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.