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) | 14.024 | 6.998 | 25.545 | 90.00 | 106.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.606 | 7.049 | 25.182 | 90.00 | 107.71 | 90.00 | -1631.857 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 13.848 | 6.874 | 25.193 | 90.00 | 106.85 | 90.00 | -186202.960 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 14.027 | 6.999 | 25.550 | 90.00 | 106.74 | 90.00 | -1627.912 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.636 | 7.067 | 25.291 | 90.00 | 107.06 | 90.00 | -1631.783 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.909 | 6.781 | 25.096 | 90.00 | 105.95 | 90.00 | -186203.017 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.186 | 6.931 | 25.573 | 90.00 | 106.08 | 90.00 | -1627.838 eV | 0.43% | 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.