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) | 10.121 | 12.233 | 14.086 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.970 | 12.110 | 13.957 | 90.00 | 90.00 | 90.00 | -1246.787 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 9.844 | 12.056 | 13.927 | 90.00 | 90.00 | 90.00 | -107262.459 kJ/mol | 0.89% | Download CIF |
| UMA Best | P212121 (19) | 10.122 | 12.237 | 14.087 | 90.00 | 90.00 | 90.00 | -1240.744 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.835 | 12.199 | 14.007 | 90.00 | 90.00 | 90.00 | -1246.741 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.803 | 12.212 | 14.052 | 90.00 | 90.00 | 90.00 | -107262.393 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.984 | 12.282 | 14.221 | 90.00 | 90.00 | 90.00 | -1240.683 eV | 0.45% | 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.