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) | 9.216 | 9.324 | 19.043 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.912 | 9.988 | 18.474 | 90.00 | 90.00 | 90.00 | -1073.199 eV | 4.04% | Download CIF |
| MACE-OFF | P212121 (19) | 8.802 | 8.963 | 18.723 | 90.00 | 90.00 | 90.00 | -116422.565 kJ/mol | 1.67% | Download CIF |
| UMA Best | P212121 (19) | 9.040 | 9.273 | 18.977 | 90.00 | 90.00 | 90.00 | -1070.863 eV | 0.47% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.396 | 9.326 | 18.850 | 90.00 | 90.00 | 90.00 | -1072.686 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.602 | 9.259 | 18.804 | 90.00 | 90.00 | 90.00 | -116422.402 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.809 | 9.446 | 18.918 | 90.00 | 90.00 | 90.00 | -1070.808 eV | 1.06% | 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.