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) | 5.886 | 8.134 | 20.460 | 99.28 | 90.66 | 93.35 | - | - | Download CIF |
| MACE | P-1 (2) | 5.830 | 8.038 | 19.872 | 80.45 | 89.75 | 85.21 | -621.333 eV | 3.42% | Download CIF |
| MACE-OFF | P-1 (2) | 5.921 | 8.191 | 20.571 | 80.41 | 89.98 | 87.53 | -124174.448 kJ/mol | 2.66% | Download CIF |
| UMA Best | P-1 (2) | 5.995 | 8.301 | 20.842 | 99.13 | 90.57 | 93.08 | -619.729 eV | 1.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.821 | 8.066 | 19.763 | 98.93 | 91.07 | 94.18 | -621.153 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.942 | 8.307 | 20.240 | 79.83 | 88.21 | 87.87 | -124174.449 kJ/mol | 3.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.995 | 8.389 | 20.638 | 80.70 | 89.95 | 86.98 | -619.674 eV | 3.35% | 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.