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) | 18.616 | 14.544 | 7.542 | 90.00 | 91.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.492 | 13.440 | 6.858 | 90.00 | 91.29 | 90.00 | -1137.346 eV | 3.80% | Download CIF |
| MACE-OFF | P21/c (14) | 17.353 | 12.914 | 6.881 | 90.00 | 93.45 | 90.00 | -125684.202 kJ/mol | 4.68% | Download CIF |
| UMA | P21/c (14) | 18.068 | 13.689 | 7.287 | 90.00 | 90.70 | 90.00 | -1132.960 eV | 2.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.704 | 13.271 | 6.839 | 90.00 | 90.37 | 90.00 | -1137.318 eV | 3.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.973 | 13.056 | 7.052 | 90.00 | 90.98 | 90.00 | -127036.781 kJ/mol | 3.38% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 18.378 | 14.095 | 7.389 | 90.00 | 90.83 | 90.00 | -1132.251 eV | 1.09% | 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.