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) | 13.452 | 13.671 | 7.034 | 90.00 | 93.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.695 | 13.341 | 7.250 | 90.00 | 94.31 | 90.00 | -822.559 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 13.664 | 13.596 | 6.719 | 90.00 | 96.31 | 90.00 | -112969.146 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 13.527 | 13.753 | 7.092 | 90.00 | 94.01 | 90.00 | -819.107 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.453 | 13.256 | 7.409 | 90.00 | 95.05 | 90.00 | -822.628 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.704 | 13.587 | 6.699 | 90.00 | 96.71 | 90.00 | -112969.151 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.445 | 13.744 | 7.154 | 90.00 | 93.56 | 90.00 | -819.104 eV | 0.39% | 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.