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) | 10.245 | 9.251 | 14.540 | 90.00 | 115.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.783 | 9.478 | 14.976 | 90.00 | 115.42 | 90.00 | -834.029 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 9.973 | 8.941 | 14.258 | 90.00 | 115.03 | 90.00 | -87340.832 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 10.198 | 9.098 | 14.556 | 90.00 | 115.30 | 90.00 | -832.599 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.792 | 9.782 | 14.410 | 90.00 | 113.79 | 90.00 | -833.950 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.378 | 9.909 | 14.334 | 90.00 | 116.49 | 90.00 | -87340.100 kJ/mol | 2.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.486 | 10.062 | 14.403 | 90.00 | 114.72 | 90.00 | -831.591 eV | 2.88% | 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.