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) | 5.085 | 11.820 | 23.990 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.712 | 12.290 | 24.646 | 90.00 | 90.00 | 90.00 | -988.267 eV | 2.34% | Download CIF |
| MACE-OFF | P212121 (19) | 4.891 | 11.630 | 23.657 | 90.00 | 90.00 | 90.00 | -118076.354 kJ/mol | 1.13% | Download CIF |
| UMA Best | P212121 (19) | 5.042 | 11.752 | 24.125 | 90.00 | 90.00 | 90.00 | -984.672 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.714 | 12.344 | 23.415 | 90.00 | 90.00 | 90.00 | -987.238 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.836 | 11.839 | 23.478 | 90.00 | 90.00 | 90.00 | -118076.250 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.963 | 11.887 | 23.887 | 90.00 | 90.00 | 90.00 | -984.545 eV | 0.57% | 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.