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) | 7.034 | 7.376 | 12.415 | 79.76 | 79.66 | 78.55 | - | - | Download CIF |
| MACE | P-1 (2) | 7.258 | 7.568 | 12.290 | 78.32 | 79.13 | 77.74 | -442.961 eV | 1.39% | Download CIF |
| MACE-OFF | P-1 (2) | 7.215 | 7.385 | 12.198 | 74.60 | 77.64 | 73.94 | -54524.092 kJ/mol | 1.83% | Download CIF |
| UMA Best | P-1 (2) | 7.042 | 7.376 | 12.428 | 79.75 | 79.65 | 78.55 | -441.969 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.140 | 7.439 | 13.264 | 101.95 | 91.64 | 113.22 | -443.153 eV | 7.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.988 | 7.293 | 13.051 | 94.42 | 100.44 | 112.48 | -54524.077 kJ/mol | 7.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.212 | 7.287 | 13.523 | 92.76 | 101.35 | 111.93 | -441.968 eV | 8.42% | 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.