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 (4) | 7.799 | 11.786 | 8.506 | 90.00 | 107.91 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.740 | 11.583 | 8.434 | 90.00 | 108.35 | 90.00 | -513.784 eV | 0.60% | Download CIF |
| MACE-OFF | P21 (4) | 7.622 | 11.453 | 8.294 | 90.00 | 108.05 | 90.00 | -48081.690 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21 (4) | 7.769 | 11.720 | 8.477 | 90.00 | 107.86 | 90.00 | -511.266 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 7.568 | 11.416 | 8.464 | 90.00 | 107.85 | 90.00 | -513.787 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.526 | 11.364 | 8.292 | 90.00 | 107.53 | 90.00 | -48081.688 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21 (4) | 7.628 | 11.781 | 8.415 | 90.00 | 106.32 | 90.00 | -511.242 eV | 0.70% | 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.