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) | 11.069 | 7.134 | 13.503 | 90.00 | 121.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.378 | 7.176 | 15.063 | 90.00 | 127.55 | 90.00 | -593.890 eV | 3.66% | Download CIF |
| MACE-OFF | P21/c (14) | 10.702 | 7.089 | 12.839 | 90.00 | 118.42 | 90.00 | -93411.520 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21/c (14) | 11.208 | 7.227 | 13.717 | 90.00 | 121.26 | 90.00 | -589.485 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.889 | 6.890 | 14.045 | 90.00 | 109.16 | 90.00 | -594.243 eV | 4.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.271 | 6.796 | 15.186 | 90.00 | 115.35 | 90.00 | -93410.460 kJ/mol | 4.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.303 | 7.341 | 13.324 | 90.00 | 107.69 | 90.00 | -589.305 eV | 3.10% | 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.