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) | 8.125 | 13.765 | 15.224 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.928 | 13.701 | 15.163 | 90.00 | 90.00 | 90.00 | -1107.216 eV | 0.55% | Download CIF |
| MACE-OFF | P212121 (19) | 8.081 | 13.439 | 15.212 | 90.00 | 90.00 | 90.00 | -140849.008 kJ/mol | 0.50% | Download CIF |
| UMA Best | P212121 (19) | 8.126 | 13.771 | 15.238 | 90.00 | 90.00 | 90.00 | -1101.892 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.972 | 13.584 | 15.120 | 90.00 | 90.00 | 90.00 | -1107.193 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.190 | 13.484 | 14.813 | 90.00 | 90.00 | 90.00 | -140849.081 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.174 | 13.857 | 15.048 | 90.00 | 90.00 | 90.00 | -1101.877 eV | 0.40% | 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.