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 | P212121 (19) | 13.245 | 16.527 | 22.826 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 13.178 | 16.527 | 22.174 | 90.00 | 90.00 | 90.00 | -3276.722 eV | 0.56% | Download CIF |
| MACE-OFF | P212121 (19) | 12.662 | 16.469 | 22.766 | 90.00 | 90.00 | 90.00 | -348254.874 kJ/mol | 0.84% | Download CIF |
| UMA Best | P212121 (19) | 13.245 | 16.531 | 22.831 | 90.00 | 90.00 | 90.00 | -3263.615 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 13.340 | 16.155 | 22.402 | 90.00 | 90.00 | 90.00 | -3276.718 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.669 | 16.608 | 22.418 | 90.00 | 90.00 | 90.00 | -348254.317 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 13.328 | 16.765 | 22.564 | 90.00 | 90.00 | 90.00 | -3262.891 eV | 0.54% | 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.