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 (4) | 9.709 | 12.841 | 11.331 | 90.00 | 102.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.577 | 12.732 | 11.149 | 90.00 | 102.71 | 90.00 | -862.187 eV | 0.65% | Download CIF |
| MACE-OFF | P21 (4) | 9.552 | 12.450 | 10.917 | 90.00 | 102.32 | 90.00 | -95814.691 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21 (4) | 9.685 | 12.807 | 11.296 | 90.00 | 102.50 | 90.00 | -859.869 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 9.651 | 12.601 | 10.938 | 90.00 | 104.92 | 90.00 | -861.860 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.773 | 12.181 | 10.968 | 90.00 | 104.95 | 90.00 | -95814.647 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21 (4) | 9.855 | 12.420 | 11.211 | 90.00 | 105.20 | 90.00 | -859.725 eV | 1.22% | 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.