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) | 14.061 | 7.391 | 19.365 | 90.00 | 130.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.522 | 7.066 | 19.005 | 90.00 | 130.91 | 90.00 | -1076.471 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 11.749 | 6.321 | 18.440 | 90.00 | 125.76 | 90.00 | -108783.954 kJ/mol | 6.43% | Download CIF |
| UMA | P21/c (14) | 13.895 | 7.419 | 19.246 | 90.00 | 130.55 | 90.00 | -1066.819 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.997 | 7.222 | 19.006 | 90.00 | 131.24 | 90.00 | -1073.480 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.824 | 7.331 | 18.671 | 90.00 | 130.76 | 90.00 | -110255.374 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 14.059 | 7.391 | 19.171 | 90.00 | 130.68 | 90.00 | -1066.839 eV | 0.19% | 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.