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 | P-1 (2) | 8.669 | 10.692 | 13.028 | 77.84 | 81.09 | 71.41 | - | - | Download CIF |
| MACE | P-1 (2) | 8.489 | 10.430 | 13.122 | 77.86 | 80.83 | 71.50 | -763.061 eV | 0.91% | Download CIF |
| MACE-OFF | P-1 (2) | 8.363 | 10.440 | 13.211 | 77.97 | 80.41 | 71.51 | -85079.902 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 8.673 | 10.696 | 13.037 | 77.84 | 81.09 | 71.43 | -760.849 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.881 | 10.107 | 12.593 | 75.06 | 83.79 | 73.53 | -762.898 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.960 | 10.438 | 12.507 | 73.24 | 79.23 | 72.53 | -85079.676 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.240 | 10.382 | 12.615 | 74.67 | 80.91 | 71.83 | -760.721 eV | 2.46% | 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.