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) | 10.588 | 10.867 | 10.920 | 87.03 | 77.22 | 66.16 | - | - | Download CIF |
| MACE | P-1 (2) | 10.610 | 10.688 | 10.851 | 87.50 | 77.64 | 66.85 | -741.146 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 10.446 | 10.594 | 10.846 | 87.55 | 78.10 | 65.95 | -74123.449 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 10.594 | 10.871 | 10.926 | 87.04 | 77.22 | 66.15 | -738.832 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.362 | 10.721 | 11.034 | 78.21 | 87.59 | 65.71 | -741.138 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.427 | 10.447 | 11.124 | 85.80 | 78.18 | 63.40 | -74123.430 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.521 | 10.664 | 11.240 | 85.58 | 77.65 | 63.49 | -738.788 eV | 1.33% | 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.