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) | 13.028 | 21.343 | 8.960 | 90.00 | 97.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.832 | 22.215 | 8.750 | 90.00 | 95.89 | 90.00 | -1694.117 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 12.806 | 20.899 | 8.859 | 90.00 | 97.93 | 90.00 | -166602.063 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 13.027 | 21.351 | 8.959 | 90.00 | 97.22 | 90.00 | -1686.902 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.741 | 21.785 | 8.948 | 90.00 | 96.07 | 90.00 | -1693.675 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.770 | 21.006 | 8.943 | 90.00 | 97.47 | 90.00 | -166601.571 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.899 | 21.326 | 9.015 | 90.00 | 96.46 | 90.00 | -1686.536 eV | 0.35% | 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.