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 | Pc (7) | 6.614 | 15.006 | 9.769 | 90.00 | 118.35 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 6.571 | 14.672 | 9.565 | 90.00 | 118.82 | 90.00 | -593.071 eV | 0.87% | Download CIF |
| MACE-OFF | Pc (7) | 6.551 | 14.721 | 9.371 | 90.00 | 121.08 | 90.00 | -59330.911 kJ/mol | 1.41% | Download CIF |
| UMA Best | Pc (7) | 6.604 | 14.978 | 9.747 | 90.00 | 118.53 | 90.00 | -590.892 eV | 0.11% | Download CIF |
| GAFF+MACE | Pc (7) | 6.682 | 14.580 | 9.434 | 90.00 | 119.25 | 90.00 | -593.075 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 6.499 | 14.494 | 9.540 | 90.00 | 119.57 | 90.00 | -59330.859 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Pc (7) | 6.654 | 14.573 | 9.783 | 90.00 | 116.97 | 90.00 | -590.787 eV | 0.73% | 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.