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) | 12.635 | 13.958 | 7.446 | 90.00 | 105.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.378 | 13.523 | 7.381 | 90.00 | 105.85 | 90.00 | -845.480 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 12.453 | 13.659 | 6.778 | 90.00 | 97.98 | 90.00 | -105078.356 kJ/mol | 2.77% | Download CIF |
| UMA Best | P21/c (14) | 12.607 | 13.833 | 7.437 | 90.00 | 105.06 | 90.00 | -842.762 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.439 | 13.610 | 7.330 | 90.00 | 105.47 | 90.00 | -845.506 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.497 | 13.739 | 7.332 | 90.00 | 104.61 | 90.00 | -105730.887 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.553 | 13.772 | 7.487 | 90.00 | 104.97 | 90.00 | -842.749 eV | 0.45% | 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.