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) | 8.210 | 11.447 | 15.400 | 90.00 | 109.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.006 | 11.261 | 14.453 | 90.00 | 111.25 | 90.00 | -855.442 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 8.090 | 11.055 | 14.821 | 90.00 | 111.13 | 90.00 | -119860.896 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 8.168 | 11.394 | 15.359 | 90.00 | 109.83 | 90.00 | -851.761 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.073 | 11.494 | 14.073 | 90.00 | 111.28 | 90.00 | -855.491 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.145 | 11.333 | 14.459 | 90.00 | 111.48 | 90.00 | -119860.907 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.245 | 11.787 | 14.669 | 90.00 | 110.92 | 90.00 | -851.700 eV | 1.47% | 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.