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) | 8.468 | 6.033 | 14.409 | 90.00 | 123.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.538 | 6.115 | 14.570 | 90.00 | 123.94 | 90.00 | -422.824 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 8.347 | 6.039 | 14.174 | 90.00 | 122.39 | 90.00 | -53605.520 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 8.515 | 6.074 | 14.637 | 90.00 | 123.48 | 90.00 | -420.852 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.615 | 6.152 | 14.634 | 90.00 | 124.68 | 90.00 | -422.831 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.042 | 6.146 | 14.120 | 90.00 | 120.74 | 90.00 | -53605.533 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.306 | 6.070 | 15.139 | 90.00 | 122.70 | 90.00 | -420.854 eV | 1.30% | 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.