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 | C2/c (15) | 18.226 | 11.646 | 18.167 | 90.00 | 93.74 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.856 | 11.357 | 18.049 | 90.00 | 94.88 | 90.00 | -2452.881 eV | 0.97% | Download CIF |
| MACE-OFF | C2/c (15) | 18.229 | 11.614 | 17.041 | 90.00 | 96.13 | 90.00 | -296922.926 kJ/mol | 1.30% | Download CIF |
| UMA Best | C2/c (15) | 18.230 | 11.649 | 18.169 | 90.00 | 93.75 | 90.00 | -2442.201 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.398 | 11.614 | 16.653 | 90.00 | 93.55 | 90.00 | -2452.075 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.446 | 11.776 | 15.959 | 90.00 | 94.77 | 90.00 | -296922.080 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.521 | 11.798 | 16.846 | 90.00 | 92.94 | 90.00 | -2441.766 eV | 1.77% | 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.