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) | 8.575 | 10.694 | 11.677 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.213 | 10.175 | 10.686 | 90.00 | 90.00 | 90.00 | -687.366 eV | 3.46% | Download CIF |
| MACE-OFF | P212121 (19) | 8.393 | 10.560 | 11.576 | 90.00 | 90.00 | 90.00 | -118939.677 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 8.607 | 10.714 | 11.712 | 90.00 | 90.00 | 90.00 | -680.763 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.210 | 10.174 | 10.691 | 90.00 | 90.00 | 90.00 | -687.365 eV | 3.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.377 | 10.587 | 11.615 | 90.00 | 90.00 | 90.00 | -118939.662 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.586 | 10.669 | 11.740 | 90.00 | 90.00 | 90.00 | -680.699 eV | 0.15% | 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.