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) | 4.837 | 16.959 | 12.799 | 90.00 | 92.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.735 | 17.525 | 12.298 | 90.00 | 92.50 | 90.00 | -709.781 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 4.829 | 16.577 | 12.868 | 90.00 | 92.85 | 90.00 | -96917.740 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 4.847 | 16.998 | 12.821 | 90.00 | 92.62 | 90.00 | -705.608 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.632 | 17.907 | 12.350 | 90.00 | 92.25 | 90.00 | -709.770 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.656 | 16.857 | 12.912 | 90.00 | 91.95 | 90.00 | -96917.713 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.752 | 17.687 | 12.656 | 90.00 | 91.94 | 90.00 | -705.568 eV | 1.25% | 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.