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) | 15.388 | 7.129 | 16.839 | 90.00 | 112.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.413 | 7.279 | 17.027 | 90.00 | 110.12 | 90.00 | -1162.190 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 15.240 | 7.116 | 16.812 | 90.00 | 113.20 | 90.00 | -133077.480 kJ/mol | 0.28% | Download CIF |
| UMA Best | P21/c (14) | 15.396 | 7.132 | 16.848 | 90.00 | 112.57 | 90.00 | -1156.742 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.469 | 7.274 | 16.868 | 90.00 | 109.49 | 90.00 | -1162.177 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.313 | 7.092 | 16.356 | 90.00 | 112.40 | 90.00 | -133077.520 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.566 | 7.154 | 16.537 | 90.00 | 111.47 | 90.00 | -1156.609 eV | 0.65% | 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.