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) | 11.791 | 8.124 | 19.460 | 90.00 | 122.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.574 | 7.922 | 19.403 | 90.00 | 123.44 | 90.00 | -1094.496 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 11.646 | 7.901 | 18.699 | 90.00 | 122.94 | 90.00 | -114252.398 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 11.750 | 8.089 | 19.391 | 90.00 | 122.77 | 90.00 | -1087.290 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.332 | 7.697 | 19.867 | 90.00 | 121.89 | 90.00 | -1094.555 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.595 | 7.828 | 18.829 | 90.00 | 122.47 | 90.00 | -114252.405 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.748 | 7.847 | 19.620 | 90.00 | 121.85 | 90.00 | -1087.223 eV | 0.84% | 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.