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) | 7.763 | 18.406 | 12.839 | 90.00 | 127.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.705 | 17.497 | 12.372 | 90.00 | 128.35 | 90.00 | -980.435 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 7.425 | 19.965 | 11.823 | 90.00 | 122.95 | 90.00 | -110991.572 kJ/mol | 3.84% | Download CIF |
| UMA Best | P21/c (14) | 7.712 | 18.264 | 12.783 | 90.00 | 127.10 | 90.00 | -972.306 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.599 | 17.516 | 12.318 | 90.00 | 127.40 | 90.00 | -980.416 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.551 | 17.527 | 12.575 | 90.00 | 126.89 | 90.00 | -112143.035 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.683 | 18.276 | 12.792 | 90.00 | 126.86 | 90.00 | -972.227 eV | 0.37% | 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.