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) | 8.394 | 10.643 | 12.882 | 72.36 | 78.75 | 73.08 | - | - | Download CIF |
| MACE | P-1 (2) | 8.207 | 10.315 | 12.682 | 71.69 | 79.69 | 73.24 | -683.898 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 8.088 | 10.463 | 12.563 | 72.15 | 79.11 | 73.46 | -72878.352 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 8.310 | 10.549 | 12.793 | 72.45 | 78.82 | 72.93 | -681.239 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.193 | 10.331 | 12.627 | 71.54 | 80.27 | 72.86 | -683.889 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.154 | 10.471 | 12.484 | 71.55 | 77.47 | 72.87 | -72878.359 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.285 | 10.632 | 12.621 | 71.57 | 77.47 | 72.35 | -681.180 eV | 0.83% | 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.