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) | 8.627 | 13.826 | 17.405 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.470 | 13.727 | 16.809 | 90.00 | 90.00 | 90.00 | -1395.012 eV | 0.99% | Download CIF |
| MACE-OFF | P212121 (19) | 8.754 | 12.730 | 17.258 | 90.00 | 90.00 | 90.00 | -139965.083 kJ/mol | 1.71% | Download CIF |
| UMA Best | P212121 (19) | 8.527 | 13.744 | 17.350 | 90.00 | 90.00 | 90.00 | -1388.050 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.579 | 13.571 | 16.767 | 90.00 | 90.00 | 90.00 | -1395.022 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.847 | 12.712 | 17.064 | 90.00 | 90.00 | 90.00 | -139965.076 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.771 | 13.153 | 17.313 | 90.00 | 90.00 | 90.00 | -1388.016 eV | 1.18% | 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.