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) | 8.855 | 29.793 | 7.253 | 90.00 | 90.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.523 | 29.423 | 7.164 | 90.00 | 91.19 | 90.00 | -1268.189 eV | 1.11% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.899 | 29.348 | 7.231 | 90.00 | 90.07 | 90.00 | -152719.426 kJ/mol | 0.41% | Download CIF |
| UMA | P21/c (14) | 8.929 | 29.950 | 7.365 | 90.00 | 90.18 | 90.00 | -1267.434 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.370 | 29.287 | 7.277 | 90.00 | 91.68 | 90.00 | -1267.972 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.034 | 28.456 | 7.310 | 90.00 | 91.68 | 90.00 | -152719.485 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.939 | 29.534 | 7.656 | 90.00 | 94.61 | 90.00 | -1267.051 eV | 1.62% | 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.