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) | 8.241 | 6.422 | 15.484 | 90.00 | 91.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.063 | 6.365 | 15.718 | 90.00 | 91.19 | 90.00 | -534.859 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 8.157 | 6.248 | 15.537 | 90.00 | 92.53 | 90.00 | -86347.825 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 8.257 | 6.448 | 15.527 | 90.00 | 91.20 | 90.00 | -534.100 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.077 | 6.355 | 15.725 | 90.00 | 91.21 | 90.00 | -534.845 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.129 | 6.311 | 15.375 | 90.00 | 93.39 | 90.00 | -86347.823 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.268 | 6.597 | 15.380 | 90.00 | 91.59 | 90.00 | -534.085 eV | 0.63% | 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.