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) | 13.197 | 14.072 | 8.975 | 90.00 | 92.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.337 | 14.257 | 7.609 | 90.00 | 94.73 | 90.00 | -1092.550 eV | 4.39% | Download CIF |
| MACE-OFF | P21/c (14) | 13.061 | 13.935 | 8.586 | 90.00 | 90.98 | 90.00 | -131835.728 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 13.180 | 14.075 | 8.957 | 90.00 | 92.44 | 90.00 | -1092.089 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.068 | 14.156 | 9.755 | 90.00 | 90.41 | 90.00 | -1091.887 eV | 3.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.943 | 13.785 | 8.778 | 90.00 | 90.91 | 90.00 | -131835.544 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.813 | 13.822 | 9.340 | 90.00 | 91.89 | 90.00 | -1091.751 eV | 1.52% | 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.