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) | 5.240 | 12.119 | 17.369 | 90.15 | 91.55 | 99.25 | - | - | Download CIF |
| MACE | P-1 (2) | 5.459 | 11.688 | 16.661 | 90.03 | 91.11 | 98.20 | -724.805 eV | 2.12% | Download CIF |
| MACE-OFF | P-1 (2) | 5.213 | 10.892 | 17.958 | 90.32 | 94.84 | 102.09 | -104031.887 kJ/mol | 2.92% | Download CIF |
| UMA Best | P-1 (2) | 5.239 | 12.117 | 17.365 | 90.14 | 91.59 | 99.26 | -721.813 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.515 | 11.531 | 16.722 | 90.26 | 91.05 | 99.04 | -724.844 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.198 | 12.047 | 16.661 | 90.95 | 92.39 | 97.98 | -104541.686 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.207 | 12.128 | 17.249 | 90.08 | 92.54 | 98.99 | -721.730 eV | 0.35% | 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.