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 | P2/c (13) | 15.717 | 12.299 | 15.454 | 90.00 | 95.11 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 15.859 | 12.285 | 15.803 | 90.00 | 93.72 | 90.00 | -2012.402 eV | 0.67% | Download CIF |
| MACE-OFF | P2/c (13) | 15.325 | 12.251 | 14.815 | 90.00 | 96.30 | 90.00 | -228843.556 kJ/mol | 1.28% | Download CIF |
| UMA Best | P2/c (13) | 15.721 | 12.304 | 15.455 | 90.00 | 95.13 | 90.00 | -2004.613 eV | 0.01% | Download CIF |
| GAFF+MACE | P2/c (13) | 16.490 | 11.731 | 15.620 | 90.00 | 94.74 | 90.00 | -2012.986 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 15.349 | 12.187 | 14.837 | 90.00 | 97.07 | 90.00 | -228843.568 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P2/c (13) | 15.757 | 12.382 | 15.279 | 90.00 | 96.69 | 90.00 | -2004.566 eV | 0.49% | 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.