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) | 12.684 | 14.408 | 9.479 | 90.00 | 105.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.303 | 13.942 | 9.118 | 90.00 | 106.67 | 90.00 | -1077.182 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 12.410 | 13.942 | 9.259 | 90.00 | 105.22 | 90.00 | -128637.501 kJ/mol | 1.29% | Download CIF |
| UMA | P21/c (14) | 12.568 | 14.177 | 9.423 | 90.00 | 105.36 | 90.00 | -1070.423 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.323 | 13.847 | 9.133 | 90.00 | 106.44 | 90.00 | -1077.177 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.260 | 13.739 | 9.264 | 90.00 | 104.66 | 90.00 | -128637.626 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.597 | 14.306 | 9.440 | 90.00 | 105.15 | 90.00 | -1070.408 eV | 0.30% | 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.