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 | Pna21 (33) | 14.348 | 15.287 | 8.677 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.253 | 14.989 | 8.515 | 90.00 | 90.00 | 90.00 | -1243.847 eV | 0.75% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.999 | 15.122 | 8.186 | 90.00 | 90.00 | 90.00 | -141391.800 kJ/mol | 1.53% | Download CIF |
| UMA Best | Pna21 (33) | 14.260 | 15.287 | 8.579 | 90.00 | 90.00 | 90.00 | -1240.012 eV | 0.29% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.402 | 14.978 | 8.437 | 90.00 | 90.00 | 90.00 | -1243.803 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.009 | 15.132 | 8.161 | 90.00 | 90.00 | 90.00 | -141391.845 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.297 | 15.247 | 8.430 | 90.00 | 90.00 | 90.00 | -1240.035 eV | 0.58% | 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.