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) | 8.830 | 9.330 | 12.300 | 91.83 | 104.56 | 101.30 | - | - | Download CIF |
| MACE | P-1 (2) | 8.612 | 9.299 | 12.487 | 105.83 | 95.45 | 100.57 | -621.780 eV | 2.93% | Download CIF |
| MACE-OFF | P-1 (2) | 8.678 | 9.214 | 12.054 | 91.95 | 104.81 | 100.74 | -77878.348 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 8.825 | 9.321 | 12.296 | 91.82 | 104.53 | 101.28 | -619.170 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.429 | 9.040 | 13.374 | 103.80 | 105.00 | 99.77 | -621.699 eV | 4.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.930 | 9.262 | 13.028 | 98.94 | 104.42 | 99.83 | -77878.246 kJ/mol | 3.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.167 | 9.355 | 13.154 | 98.48 | 104.79 | 100.76 | -619.001 eV | 3.14% | 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.