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) | 12.513 | 8.267 | 23.555 | 90.00 | 105.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.430 | 8.123 | 23.070 | 90.00 | 106.02 | 90.00 | -1518.787 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 12.315 | 8.167 | 23.508 | 90.00 | 105.80 | 90.00 | -194906.391 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 12.517 | 8.269 | 23.563 | 90.00 | 105.74 | 90.00 | -1513.355 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.430 | 8.212 | 22.764 | 90.00 | 106.13 | 90.00 | -1518.792 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.134 | 8.215 | 23.309 | 90.00 | 104.69 | 90.00 | -194906.436 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.325 | 8.396 | 23.295 | 90.00 | 104.51 | 90.00 | -1513.315 eV | 0.81% | 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.