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) | 10.506 | 11.619 | 9.378 | 90.00 | 107.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.146 | 11.291 | 9.627 | 90.00 | 110.13 | 90.00 | -809.123 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 10.519 | 11.837 | 9.061 | 90.00 | 107.87 | 90.00 | -102473.824 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 10.626 | 11.692 | 9.457 | 90.00 | 107.91 | 90.00 | -810.531 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.275 | 11.370 | 9.943 | 90.00 | 113.47 | 90.00 | -808.789 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.590 | 11.640 | 9.187 | 90.00 | 108.15 | 90.00 | -102473.712 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.966 | 11.608 | 9.761 | 90.00 | 109.94 | 90.00 | -810.354 eV | 1.64% | 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.