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) | 8.371 | 15.726 | 21.821 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.979 | 15.250 | 21.879 | 90.00 | 90.00 | 90.00 | -1989.930 eV | 1.33% | Download CIF |
| MACE-OFF | P212121 (19) | 8.263 | 15.632 | 21.683 | 90.00 | 90.00 | 90.00 | -204358.789 kJ/mol | 0.42% | Download CIF |
| UMA Best | P212121 (19) | 8.373 | 15.732 | 21.827 | 90.00 | 90.00 | 90.00 | -1983.259 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.007 | 15.262 | 21.900 | 90.00 | 90.00 | 90.00 | -1989.749 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.123 | 15.319 | 21.637 | 90.00 | 90.00 | 90.00 | -204358.870 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.321 | 15.586 | 22.065 | 90.00 | 90.00 | 90.00 | -1982.920 eV | 0.44% | 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.