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) | 4.525 | 10.096 | 12.343 | 77.72 | 87.06 | 88.49 | - | - | Download CIF |
| MACE | P-1 (2) | 4.536 | 10.461 | 11.828 | 78.70 | 85.90 | 88.18 | -380.066 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 4.259 | 10.030 | 12.207 | 78.91 | 86.94 | 89.17 | -42475.090 kJ/mol | 1.46% | Download CIF |
| UMA Best | P-1 (2) | 4.530 | 10.111 | 12.350 | 77.76 | 87.06 | 88.45 | -378.069 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.469 | 10.573 | 11.885 | 79.29 | 86.37 | 89.29 | -380.056 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.240 | 10.065 | 12.214 | 79.18 | 87.44 | 89.44 | -42475.086 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.449 | 10.251 | 12.340 | 78.85 | 88.10 | 89.21 | -378.054 eV | 0.81% | 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.