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 | P21/c (14) | 8.795 | 16.383 | 11.781 | 90.00 | 97.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.278 | 16.784 | 11.974 | 90.00 | 97.20 | 90.00 | -1130.127 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 8.621 | 16.268 | 11.185 | 90.00 | 97.55 | 90.00 | -123485.335 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 8.841 | 16.464 | 11.707 | 90.00 | 97.20 | 90.00 | -1125.608 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.705 | 16.519 | 11.824 | 90.00 | 92.04 | 90.00 | -1129.370 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.723 | 16.230 | 11.131 | 90.00 | 91.96 | 90.00 | -123484.902 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.825 | 16.486 | 11.725 | 90.00 | 92.86 | 90.00 | -1125.164 eV | 0.64% | 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.