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) | 9.720 | 9.680 | 12.093 | 90.00 | 121.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.152 | 9.443 | 11.827 | 90.00 | 122.03 | 90.00 | -620.078 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 9.416 | 9.604 | 11.970 | 90.00 | 122.99 | 90.00 | -102863.844 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 9.719 | 9.724 | 12.117 | 90.00 | 121.89 | 90.00 | -616.962 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.752 | 9.541 | 11.972 | 90.00 | 122.75 | 90.00 | -620.211 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.124 | 9.651 | 12.288 | 90.00 | 123.70 | 90.00 | -102863.862 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.511 | 9.812 | 12.320 | 90.00 | 122.33 | 90.00 | -616.964 eV | 0.94% | 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.