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) | 8.293 | 11.329 | 17.689 | 90.00 | 98.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.625 | 10.665 | 17.822 | 90.00 | 99.43 | 90.00 | -1126.347 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 8.093 | 11.370 | 17.249 | 90.00 | 99.15 | 90.00 | -124740.635 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 8.295 | 11.203 | 17.590 | 90.00 | 98.78 | 90.00 | -1122.371 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.791 | 9.923 | 18.127 | 90.00 | 97.08 | 90.00 | -1126.283 eV | 3.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.068 | 11.365 | 17.173 | 90.00 | 98.52 | 90.00 | -124740.648 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.555 | 10.305 | 18.514 | 90.00 | 96.48 | 90.00 | -1121.908 eV | 3.02% | 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.