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) | 5.707 | 8.458 | 30.146 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.415 | 8.321 | 28.895 | 90.00 | 90.00 | 90.00 | -963.999 eV | 1.81% | Download CIF |
| MACE-OFF | P212121 (19) | 5.446 | 8.200 | 29.604 | 90.00 | 90.00 | 90.00 | -102237.205 kJ/mol | 1.57% | Download CIF |
| UMA Best | P212121 (19) | 5.630 | 8.447 | 30.189 | 90.00 | 90.00 | 90.00 | -960.187 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.456 | 8.285 | 28.658 | 90.00 | 90.00 | 90.00 | -964.034 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.473 | 8.196 | 29.629 | 90.00 | 90.00 | 90.00 | -102237.177 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.595 | 8.417 | 30.085 | 90.00 | 90.00 | 90.00 | -960.166 eV | 0.44% | 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.