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 (4) | 11.795 | 6.439 | 13.180 | 90.00 | 112.08 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.707 | 6.253 | 12.915 | 90.00 | 112.47 | 90.00 | -617.057 eV | 0.98% | Download CIF |
| MACE-OFF | P21 (4) | 11.856 | 6.279 | 12.802 | 90.00 | 111.46 | 90.00 | -95956.787 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21 (4) | 11.806 | 6.445 | 13.176 | 90.00 | 112.08 | 90.00 | -612.829 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 11.813 | 6.207 | 12.844 | 90.00 | 112.95 | 90.00 | -617.048 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.930 | 6.286 | 12.682 | 90.00 | 110.69 | 90.00 | -95956.778 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 11.987 | 6.378 | 13.063 | 90.00 | 111.96 | 90.00 | -612.755 eV | 0.59% | 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.