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) | 5.034 | 21.102 | 10.179 | 90.00 | 114.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.844 | 20.059 | 10.133 | 90.00 | 112.38 | 90.00 | -630.206 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 4.998 | 20.697 | 10.118 | 90.00 | 115.65 | 90.00 | -88050.766 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 5.037 | 21.116 | 10.187 | 90.00 | 114.65 | 90.00 | -626.993 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.645 | 20.845 | 10.090 | 90.00 | 112.59 | 90.00 | -630.185 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.036 | 21.146 | 10.098 | 90.00 | 117.62 | 90.00 | -88050.747 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.070 | 21.678 | 10.091 | 90.00 | 116.53 | 90.00 | -626.964 eV | 0.90% | 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.