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) | 9.150 | 12.096 | 13.425 | 75.01 | 74.16 | 75.42 | - | - | Download CIF |
| MACE | P-1 (2) | 8.907 | 11.495 | 13.047 | 75.90 | 76.10 | 75.87 | -905.429 eV | 2.04% | Download CIF |
| MACE-OFF | P-1 (2) | 9.043 | 11.780 | 12.762 | 74.76 | 72.25 | 74.45 | -96659.253 kJ/mol | 1.74% | Download CIF |
| UMA Best | P-1 (2) | 9.086 | 11.978 | 13.311 | 75.11 | 74.05 | 75.76 | -900.558 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.965 | 11.531 | 12.803 | 76.47 | 75.21 | 74.92 | -905.381 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.028 | 12.212 | 12.548 | 75.45 | 73.17 | 73.46 | -96659.199 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.065 | 12.396 | 12.878 | 75.39 | 72.77 | 73.92 | -900.441 eV | 1.55% | 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.