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) | 7.128 | 10.758 | 12.030 | 97.74 | 105.52 | 98.40 | - | - | Download CIF |
| MACE | P-1 (2) | 7.209 | 10.128 | 11.559 | 94.09 | 107.37 | 99.53 | -555.047 eV | 2.43% | Download CIF |
| MACE-OFF | P-1 (2) | 6.998 | 10.561 | 11.753 | 97.33 | 106.67 | 98.87 | -66413.844 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 7.131 | 10.764 | 12.036 | 97.72 | 105.53 | 98.41 | -553.390 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.339 | 10.156 | 11.281 | 79.59 | 72.86 | 80.17 | -555.040 eV | 8.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.016 | 10.481 | 11.639 | 98.17 | 106.08 | 99.33 | -66413.827 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.137 | 10.615 | 11.791 | 98.87 | 105.62 | 99.90 | -553.363 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.