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) | 10.669 | 11.544 | 14.045 | 90.00 | 105.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.632 | 11.054 | 14.646 | 90.00 | 112.18 | 90.00 | -1097.219 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 10.370 | 11.364 | 13.772 | 90.00 | 106.58 | 90.00 | -143030.063 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 10.672 | 11.548 | 14.050 | 90.00 | 105.98 | 90.00 | -1094.881 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.625 | 11.048 | 14.656 | 90.00 | 112.15 | 90.00 | -1097.216 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.382 | 11.114 | 13.934 | 90.00 | 105.70 | 90.00 | -143030.054 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.575 | 11.324 | 14.152 | 90.00 | 104.67 | 90.00 | -1094.908 eV | 0.71% | 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.