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) | 5.784 | 7.121 | 14.919 | 100.10 | 100.31 | 90.34 | - | - | Download CIF |
| MACE | P-1 (2) | 5.800 | 7.005 | 14.865 | 100.23 | 100.84 | 90.49 | -413.475 eV | 0.46% | Download CIF |
| MACE-OFF | P-1 (2) | 5.711 | 6.814 | 14.781 | 81.15 | 79.27 | 89.58 | -49707.022 kJ/mol | 4.85% | Download CIF |
| UMA Best | P-1 (2) | 5.787 | 7.119 | 14.931 | 100.05 | 100.30 | 90.34 | -412.900 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.840 | 6.937 | 14.823 | 99.61 | 100.97 | 91.50 | -413.471 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.741 | 6.832 | 14.667 | 81.19 | 79.17 | 89.71 | -49706.994 kJ/mol | 4.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.830 | 7.104 | 14.699 | 99.61 | 100.21 | 90.39 | -412.857 eV | 0.48% | 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.