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) | 6.750 | 9.028 | 13.325 | 90.00 | 120.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.125 | 8.243 | 12.608 | 90.00 | 118.66 | 90.00 | -454.445 eV | 3.40% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.492 | 9.038 | 13.485 | 90.00 | 118.73 | 90.00 | -71737.577 kJ/mol | 0.98% | Download CIF |
| UMA | P21/c (14) | 7.045 | 9.129 | 13.414 | 90.00 | 121.63 | 90.00 | -453.974 eV | 1.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.488 | 8.487 | 11.809 | 90.00 | 120.47 | 90.00 | -453.149 eV | 4.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.275 | 8.533 | 12.234 | 90.00 | 119.50 | 90.00 | -71737.291 kJ/mol | 3.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.428 | 8.597 | 12.181 | 90.00 | 118.53 | 90.00 | -453.411 eV | 4.04% | 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.