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) | 9.590 | 9.823 | 20.423 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.345 | 9.817 | 19.171 | 90.00 | 90.00 | 90.00 | -1186.261 eV | 1.46% | Download CIF |
| MACE-OFF | P212121 (19) | 9.323 | 9.730 | 20.162 | 90.00 | 90.00 | 90.00 | -159728.581 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 9.602 | 9.841 | 20.445 | 90.00 | 90.00 | 90.00 | -1182.574 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.180 | 9.972 | 18.394 | 90.00 | 90.00 | 90.00 | -1186.231 eV | 2.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.102 | 9.830 | 19.622 | 90.00 | 90.00 | 90.00 | -159728.530 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.245 | 10.022 | 19.691 | 90.00 | 90.00 | 90.00 | -1182.586 eV | 1.54% | 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.