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) | 8.632 | 14.022 | 16.562 | 90.00 | 96.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.213 | 13.598 | 16.217 | 90.00 | 96.21 | 90.00 | -1291.446 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 8.286 | 13.806 | 16.269 | 90.00 | 97.02 | 90.00 | -143365.509 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 8.577 | 13.937 | 16.540 | 90.00 | 96.65 | 90.00 | -1285.062 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.222 | 13.573 | 16.230 | 90.00 | 96.29 | 90.00 | -1291.413 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.299 | 13.777 | 16.260 | 90.00 | 97.22 | 90.00 | -143365.463 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.572 | 13.841 | 16.592 | 90.00 | 96.94 | 90.00 | -1284.789 eV | 0.39% | 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.