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 | P212121 (19) | 8.568 | 12.026 | 14.151 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.292 | 11.504 | 13.943 | 90.00 | 90.00 | 90.00 | -959.630 eV | 1.51% | Download CIF |
| MACE-OFF | P212121 (19) | 8.315 | 11.874 | 14.044 | 90.00 | 90.00 | 90.00 | -103960.476 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 8.569 | 12.031 | 14.155 | 90.00 | 90.00 | 90.00 | -954.319 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.237 | 11.205 | 14.187 | 90.00 | 90.00 | 90.00 | -959.574 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.312 | 11.446 | 14.148 | 90.00 | 90.00 | 90.00 | -103960.426 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.560 | 11.549 | 14.268 | 90.00 | 90.00 | 90.00 | -954.129 eV | 0.82% | 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.