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) | 6.681 | 14.514 | 22.123 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.912 | 13.615 | 21.952 | 90.00 | 90.00 | 90.00 | -1440.515 eV | 1.74% | Download CIF |
| MACE-OFF | P212121 (19) | 6.668 | 14.089 | 21.823 | 90.00 | 90.00 | 90.00 | -178392.395 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 6.684 | 14.521 | 22.135 | 90.00 | 90.00 | 90.00 | -1433.444 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.954 | 13.517 | 21.955 | 90.00 | 90.00 | 90.00 | -1440.487 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.807 | 13.611 | 22.070 | 90.00 | 90.00 | 90.00 | -178392.414 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.878 | 14.001 | 22.234 | 90.00 | 90.00 | 90.00 | -1433.287 eV | 1.17% | 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.