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) | 6.622 | 9.897 | 16.803 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.370 | 10.407 | 15.348 | 90.00 | 90.00 | 90.00 | -725.366 eV | 2.94% | Download CIF |
| MACE-OFF | P212121 (19) | 6.550 | 9.878 | 16.611 | 90.00 | 90.00 | 90.00 | -99222.576 kJ/mol | 0.40% | Download CIF |
| UMA Best | P212121 (19) | 6.623 | 9.900 | 16.806 | 90.00 | 90.00 | 90.00 | -723.824 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.370 | 10.405 | 15.349 | 90.00 | 90.00 | 90.00 | -725.366 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.543 | 9.889 | 16.534 | 90.00 | 90.00 | 90.00 | -99222.581 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.563 | 9.987 | 16.560 | 90.00 | 90.00 | 90.00 | -723.766 eV | 0.54% | 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.