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 | Fdd2 (43) | 17.605 | 30.805 | 5.046 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 16.866 | 31.839 | 5.222 | 90.00 | 90.00 | 90.00 | -1664.298 eV | 1.84% | Download CIF |
| MACE-OFF | Fdd2 (43) | 17.126 | 30.362 | 5.194 | 90.00 | 90.00 | 90.00 | -333315.051 kJ/mol | 1.18% | Download CIF |
| UMA Best | Fdd2 (43) | 17.898 | 31.131 | 5.246 | 90.00 | 90.00 | 90.00 | -1668.842 eV | 1.11% | Download CIF |
| GAFF+MACE | Cc (9) | 8.938 | 16.278 | 10.806 | 90.00 | 90.63 | 90.00 | -832.583 eV | 35.15% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 7.642 | 15.972 | 11.603 | 90.00 | 100.91 | 90.00 | -166655.998 kJ/mol | 40.12% | Download CIF |
| GAFF+UMA | Cc (9) | 7.708 | 16.414 | 11.910 | 90.00 | 98.85 | 90.00 | -832.661 eV | 40.64% | 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.