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) | 10.673 | 12.233 | 15.107 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.773 | 11.690 | 15.207 | 90.00 | 90.00 | 90.00 | -1236.983 eV | 2.26% | Download CIF |
| MACE-OFF | P212121 (19) | 10.431 | 12.095 | 14.856 | 90.00 | 90.00 | 90.00 | -132936.420 kJ/mol | 0.84% | Download CIF |
| UMA | P212121 (19) | 10.632 | 12.198 | 15.261 | 90.00 | 90.00 | 90.00 | -1232.262 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.686 | 11.999 | 14.721 | 90.00 | 90.00 | 90.00 | -1237.698 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.846 | 12.195 | 15.072 | 90.00 | 90.00 | 90.00 | -132937.971 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 10.564 | 12.265 | 15.111 | 90.00 | 90.00 | 90.00 | -1232.857 eV | 0.22% | 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.