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 | P212121 (19) | 6.615 | 8.501 | 42.266 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.468 | 8.120 | 42.117 | 90.00 | 90.00 | 90.00 | -1593.794 eV | 1.18% | Download CIF |
| MACE-OFF | P212121 (19) | 6.639 | 8.124 | 41.647 | 90.00 | 90.00 | 90.00 | -144922.062 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 6.617 | 8.502 | 42.278 | 90.00 | 90.00 | 90.00 | -1589.629 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.512 | 7.975 | 42.517 | 90.00 | 90.00 | 90.00 | -1593.764 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.638 | 7.924 | 42.266 | 90.00 | 90.00 | 90.00 | -144922.107 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.651 | 8.161 | 43.124 | 90.00 | 90.00 | 90.00 | -1589.508 eV | 1.10% | 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.