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) | 14.604 | 11.116 | 9.216 | 90.00 | 107.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.669 | 10.571 | 8.707 | 90.00 | 108.38 | 90.00 | -896.161 eV | 2.86% | Download CIF |
| MACE-OFF | P21/c (14) | 14.928 | 9.357 | 7.420 | 90.00 | 98.45 | 90.00 | -116749.465 kJ/mol | 7.11% | Download CIF |
| UMA Best | P21/c (14) | 14.571 | 11.092 | 9.174 | 90.00 | 107.48 | 90.00 | -889.233 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.790 | 10.383 | 8.716 | 90.00 | 108.11 | 90.00 | -896.215 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.353 | 11.022 | 8.749 | 90.00 | 105.90 | 90.00 | -117811.228 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.567 | 11.077 | 9.005 | 90.00 | 107.20 | 90.00 | -889.311 eV | 0.53% | 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.