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 | Cc (9) | 14.474 | 22.434 | 8.859 | 90.00 | 120.14 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 14.234 | 21.808 | 8.622 | 90.00 | 118.71 | 90.00 | -1650.664 eV | 1.32% | Download CIF |
| MACE-OFF | Cc (9) | 14.270 | 22.146 | 8.586 | 90.00 | 120.00 | 90.00 | -170508.834 kJ/mol | 0.98% | Download CIF |
| UMA Best | Cc (9) | 14.359 | 22.229 | 8.749 | 90.00 | 119.80 | 90.00 | -1644.368 eV | 0.52% | Download CIF |
| GAFF+MACE | Cc (9) | 14.239 | 21.377 | 8.754 | 90.00 | 117.42 | 90.00 | -1650.646 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 14.192 | 20.976 | 8.830 | 90.00 | 120.13 | 90.00 | -170509.074 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | Cc (9) | 14.680 | 20.875 | 9.136 | 90.00 | 120.68 | 90.00 | -1644.294 eV | 1.97% | 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.