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) | 11.502 | 9.575 | 14.276 | 90.00 | 106.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.403 | 9.731 | 13.943 | 90.00 | 106.93 | 90.00 | -1009.225 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 11.161 | 9.508 | 14.172 | 90.00 | 105.42 | 90.00 | -108088.734 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 11.472 | 9.592 | 14.283 | 90.00 | 105.84 | 90.00 | -1005.773 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.597 | 9.664 | 13.839 | 90.00 | 107.72 | 90.00 | -1009.220 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.421 | 9.404 | 13.932 | 90.00 | 106.20 | 90.00 | -108088.694 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.682 | 9.512 | 14.020 | 90.00 | 106.14 | 90.00 | -1005.705 eV | 0.67% | 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.