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) | 10.376 | 15.837 | 10.742 | 90.00 | 94.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.145 | 15.645 | 10.359 | 90.00 | 96.89 | 90.00 | -1150.012 eV | 1.38% | Download CIF |
| MACE-OFF | P21 (4) | 10.148 | 15.683 | 10.637 | 90.00 | 94.21 | 90.00 | -151920.594 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21 (4) | 10.380 | 15.848 | 10.747 | 90.00 | 94.61 | 90.00 | -1146.391 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.795 | 16.417 | 10.356 | 90.00 | 96.03 | 90.00 | -1149.787 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.860 | 16.546 | 10.370 | 90.00 | 95.13 | 90.00 | -151920.424 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21 (4) | 10.186 | 16.656 | 10.477 | 90.00 | 95.88 | 90.00 | -1146.078 eV | 1.70% | 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.