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) | 16.966 | 6.056 | 14.287 | 90.00 | 108.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.914 | 6.004 | 14.590 | 90.00 | 101.36 | 90.00 | -917.328 eV | 2.23% | Download CIF |
| MACE-OFF | P21/c (14) | 16.481 | 6.049 | 13.367 | 90.00 | 105.57 | 90.00 | -109180.395 kJ/mol | 1.88% | Download CIF |
| UMA Best | P21/c (14) | 16.975 | 6.059 | 14.289 | 90.00 | 108.94 | 90.00 | -914.854 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.895 | 6.027 | 14.520 | 90.00 | 101.04 | 90.00 | -917.328 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.975 | 6.223 | 13.059 | 90.00 | 101.69 | 90.00 | -109180.281 kJ/mol | 3.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.382 | 6.332 | 13.594 | 90.00 | 103.23 | 90.00 | -914.671 eV | 2.67% | 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.