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) | 12.846 | 7.664 | 18.290 | 90.00 | 131.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.792 | 7.593 | 18.139 | 90.00 | 133.71 | 90.00 | -904.421 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 11.240 | 6.420 | 17.883 | 90.00 | 123.96 | 90.00 | -96151.688 kJ/mol | 5.90% | Download CIF |
| UMA Best | P21/c (14) | 12.842 | 7.663 | 18.285 | 90.00 | 131.96 | 90.00 | -901.580 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.852 | 7.554 | 18.138 | 90.00 | 133.21 | 90.00 | -904.502 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.603 | 7.626 | 17.937 | 90.00 | 132.25 | 90.00 | -96949.438 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.800 | 7.786 | 18.207 | 90.00 | 132.39 | 90.00 | -901.474 eV | 0.44% | 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.