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) | 8.609 | 12.514 | 11.537 | 90.00 | 118.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.767 | 11.507 | 11.257 | 90.00 | 117.95 | 90.00 | -701.467 eV | 2.12% | Download CIF |
| MACE-OFF | P21/c (14) | 8.180 | 12.377 | 11.143 | 90.00 | 116.41 | 90.00 | -82127.252 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 8.612 | 12.518 | 11.542 | 90.00 | 118.66 | 90.00 | -700.815 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.377 | 12.518 | 10.811 | 90.00 | 118.34 | 90.00 | -700.715 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.167 | 12.246 | 11.166 | 90.00 | 116.70 | 90.00 | -82127.246 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.351 | 12.579 | 11.483 | 90.00 | 118.10 | 90.00 | -700.753 eV | 0.72% | 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.