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) | 6.820 | 10.495 | 22.528 | 90.00 | 105.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.496 | 10.105 | 22.672 | 90.00 | 105.59 | 90.00 | -1039.810 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 6.586 | 10.382 | 21.665 | 90.00 | 103.36 | 90.00 | -114554.496 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 6.812 | 10.469 | 22.467 | 90.00 | 105.66 | 90.00 | -1032.827 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.416 | 10.242 | 22.766 | 90.00 | 103.93 | 90.00 | -1039.753 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.598 | 10.835 | 21.182 | 90.00 | 107.93 | 90.00 | -114554.425 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.687 | 10.860 | 21.744 | 90.00 | 106.48 | 90.00 | -1032.737 eV | 1.56% | 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.