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) | 11.234 | 9.090 | 14.262 | 90.00 | 113.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.512 | 9.000 | 14.000 | 90.00 | 113.68 | 90.00 | -910.593 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 10.808 | 8.764 | 14.144 | 90.00 | 113.33 | 90.00 | -105751.204 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 11.238 | 9.091 | 14.268 | 90.00 | 113.13 | 90.00 | -906.947 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.845 | 9.077 | 13.750 | 90.00 | 123.67 | 90.00 | -910.299 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.604 | 8.518 | 14.090 | 90.00 | 117.44 | 90.00 | -105750.750 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.205 | 8.933 | 14.157 | 90.00 | 120.31 | 90.00 | -906.373 eV | 2.52% | 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.