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) | 6.766 | 8.117 | 27.653 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.917 | 7.899 | 26.135 | 90.00 | 90.00 | 90.00 | -976.092 eV | 1.73% | Download CIF |
| MACE-OFF | P212121 (19) | 6.605 | 8.104 | 27.580 | 90.00 | 90.00 | 90.00 | -122109.711 kJ/mol | 0.47% | Download CIF |
| UMA Best | P212121 (19) | 6.783 | 8.126 | 27.733 | 90.00 | 90.00 | 90.00 | -970.696 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.893 | 7.905 | 26.481 | 90.00 | 90.00 | 90.00 | -975.828 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.511 | 8.041 | 27.078 | 90.00 | 90.00 | 90.00 | -122109.742 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.699 | 8.094 | 27.572 | 90.00 | 90.00 | 90.00 | -970.605 eV | 0.26% | 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.