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) | 8.432 | 15.054 | 22.536 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.103 | 14.167 | 21.815 | 90.00 | 90.00 | 90.00 | -1795.689 eV | 2.17% | Download CIF |
| MACE-OFF | P212121 (19) | 8.164 | 13.836 | 22.004 | 90.00 | 90.00 | 90.00 | -234164.652 kJ/mol | 2.27% | Download CIF |
| UMA Best | P212121 (19) | 8.341 | 14.950 | 22.509 | 90.00 | 90.00 | 90.00 | -1786.168 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.129 | 13.594 | 22.053 | 90.00 | 90.00 | 90.00 | -1796.061 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.203 | 14.647 | 21.855 | 90.00 | 90.00 | 90.00 | -236554.750 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.338 | 14.875 | 22.282 | 90.00 | 90.00 | 90.00 | -1786.226 eV | 0.57% | 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.