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 | P21/c (14) | 5.255 | 16.553 | 14.752 | 90.00 | 110.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.832 | 17.162 | 14.124 | 90.00 | 105.34 | 90.00 | -825.632 eV | 3.11% | Download CIF |
| MACE-OFF | P21/c (14) | 5.016 | 16.623 | 13.906 | 90.00 | 107.78 | 90.00 | -85464.784 kJ/mol | 2.00% | Download CIF |
| UMA Best | P21/c (14) | 5.257 | 16.561 | 14.754 | 90.00 | 110.08 | 90.00 | -822.124 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.885 | 17.369 | 13.717 | 90.00 | 104.54 | 90.00 | -825.444 eV | 3.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.892 | 17.101 | 13.677 | 90.00 | 106.10 | 90.00 | -85464.674 kJ/mol | 3.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.993 | 17.345 | 14.150 | 90.00 | 106.98 | 90.00 | -822.048 eV | 2.60% | 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.