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 | P21/c (14) | 5.584 | 9.065 | 9.494 | 90.00 | 97.87 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.895 | 9.065 | 9.736 | 90.00 | 98.66 | 90.00 | -308.065 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 6.027 | 8.538 | 9.917 | 90.00 | 98.61 | 90.00 | -62741.549 kJ/mol | 3.10% | Download CIF |
| UMA | P21/c (14) | 5.783 | 9.365 | 9.697 | 90.00 | 97.95 | 90.00 | -309.255 eV | 1.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.792 | 9.208 | 9.801 | 90.00 | 96.06 | 90.00 | -307.881 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.831 | 8.639 | 9.849 | 90.00 | 97.35 | 90.00 | -62741.515 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.819 | 9.254 | 9.819 | 90.00 | 96.59 | 90.00 | -309.224 eV | 1.74% | 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.