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) | 13.904 | 8.104 | 18.383 | 90.00 | 131.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.552 | 7.998 | 17.721 | 90.00 | 129.99 | 90.00 | -1097.717 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 13.709 | 7.976 | 18.103 | 90.00 | 130.89 | 90.00 | -114679.266 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 13.908 | 8.106 | 18.387 | 90.00 | 131.21 | 90.00 | -1092.198 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.447 | 8.109 | 17.598 | 90.00 | 129.23 | 90.00 | -1097.641 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.631 | 8.195 | 17.942 | 90.00 | 130.78 | 90.00 | -114679.216 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.821 | 8.195 | 18.218 | 90.00 | 131.06 | 90.00 | -1092.093 eV | 0.45% | 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.