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) | 12.291 | 15.142 | 7.338 | 90.00 | 107.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.037 | 15.180 | 7.290 | 90.00 | 107.51 | 90.00 | -866.904 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 12.985 | 11.967 | 7.610 | 90.00 | 101.53 | 90.00 | -90486.628 kJ/mol | 5.57% | Download CIF |
| UMA | P21/c (14) | 12.207 | 14.970 | 7.203 | 90.00 | 106.75 | 90.00 | -862.330 eV | 0.64% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 12.105 | 15.028 | 7.301 | 90.00 | 107.21 | 90.00 | -866.826 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.170 | 14.830 | 7.105 | 90.00 | 106.77 | 90.00 | -91484.727 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.212 | 14.996 | 7.205 | 90.00 | 106.62 | 90.00 | -862.309 eV | 0.62% | 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.