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) | 17.574 | 11.372 | 8.730 | 90.00 | 92.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.325 | 11.723 | 8.458 | 90.00 | 91.61 | 90.00 | -1141.714 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 17.376 | 11.198 | 8.586 | 90.00 | 92.01 | 90.00 | -112394.707 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 17.586 | 11.377 | 8.732 | 90.00 | 92.06 | 90.00 | -1140.128 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.296 | 11.740 | 8.453 | 90.00 | 91.11 | 90.00 | -1141.726 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.146 | 11.317 | 8.468 | 90.00 | 93.55 | 90.00 | -112394.582 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.329 | 11.629 | 8.693 | 90.00 | 92.81 | 90.00 | -1139.924 eV | 0.75% | 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.