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) | 6.577 | 13.644 | 8.089 | 90.00 | 91.52 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.542 | 13.596 | 8.107 | 90.00 | 91.66 | 90.00 | -509.381 eV | 0.20% | Download CIF |
| MACE-OFF | P21 (4) | 6.332 | 13.197 | 7.956 | 90.00 | 91.04 | 90.00 | -49153.101 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21 (4) | 6.581 | 13.652 | 8.092 | 90.00 | 91.54 | 90.00 | -508.045 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.469 | 13.404 | 8.155 | 90.00 | 90.16 | 90.00 | -509.304 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.355 | 13.173 | 7.992 | 90.00 | 90.16 | 90.00 | -49153.088 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21 (4) | 6.598 | 13.382 | 8.104 | 90.00 | 90.85 | 90.00 | -508.024 eV | 0.47% | 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.