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) | 4.857 | 12.347 | 23.777 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.189 | 12.502 | 24.587 | 90.00 | 90.00 | 90.00 | -988.009 eV | 3.07% | Download CIF |
| MACE-OFF | P212121 (19) | 4.490 | 12.182 | 23.916 | 90.00 | 90.00 | 90.00 | -118076.154 kJ/mol | 1.58% | Download CIF |
| UMA Best | P212121 (19) | 4.845 | 12.265 | 23.799 | 90.00 | 90.00 | 90.00 | -984.352 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.231 | 12.846 | 24.997 | 90.00 | 90.00 | 90.00 | -987.238 eV | 3.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.347 | 12.262 | 24.665 | 90.00 | 90.00 | 90.00 | -118076.134 kJ/mol | 2.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.520 | 12.425 | 25.138 | 90.00 | 90.00 | 90.00 | -984.156 eV | 2.22% | 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.