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) | 8.266 | 15.833 | 22.908 | 90.00 | 90.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.171 | 15.549 | 22.513 | 90.00 | 91.13 | 90.00 | -1996.627 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 8.069 | 15.810 | 21.776 | 90.00 | 92.67 | 90.00 | -236933.151 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 8.266 | 15.839 | 22.912 | 90.00 | 90.77 | 90.00 | -1989.147 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.185 | 15.568 | 22.377 | 90.00 | 91.52 | 90.00 | -1996.634 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.137 | 15.798 | 21.844 | 90.00 | 93.65 | 90.00 | -236933.012 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.208 | 15.927 | 22.716 | 90.00 | 92.21 | 90.00 | -1989.076 eV | 0.49% | 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.