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) | 6.463 | 9.295 | 13.627 | 105.07 | 94.68 | 94.22 | - | - | Download CIF |
| MACE | P-1 (2) | 6.317 | 9.133 | 13.211 | 105.54 | 94.45 | 94.26 | -530.516 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 6.213 | 9.010 | 13.365 | 104.81 | 94.03 | 95.46 | -54190.182 kJ/mol | 1.68% | Download CIF |
| UMA Best | P-1 (2) | 6.378 | 9.231 | 13.604 | 104.97 | 94.98 | 94.61 | -528.320 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.238 | 9.081 | 13.496 | 105.91 | 95.15 | 97.32 | -530.337 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.188 | 8.942 | 13.542 | 105.11 | 95.32 | 97.58 | -54190.168 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.343 | 9.120 | 13.766 | 105.82 | 95.19 | 96.79 | -528.240 eV | 1.15% | 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.