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) | 8.389 | 10.360 | 18.756 | 78.08 | 86.90 | 78.22 | - | - | Download CIF |
| MACE | P-1 (2) | 8.383 | 10.205 | 18.505 | 78.63 | 87.04 | 78.08 | -1020.051 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 8.110 | 10.302 | 18.519 | 77.61 | 87.18 | 78.22 | -136586.680 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 8.389 | 10.365 | 18.761 | 78.04 | 86.90 | 78.23 | -1018.448 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.470 | 10.132 | 18.425 | 77.99 | 86.80 | 77.93 | -1020.042 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.124 | 10.280 | 18.649 | 77.40 | 87.20 | 78.26 | -136586.593 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.248 | 10.364 | 18.836 | 77.41 | 86.83 | 79.33 | -1018.277 eV | 0.53% | 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.