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 | P-1 (2) | 8.669 | 9.370 | 16.018 | 90.48 | 92.86 | 111.27 | - | - | Download CIF |
| MACE | P-1 (2) | 8.171 | 9.382 | 15.520 | 94.52 | 94.76 | 113.09 | -810.496 eV | 2.22% | Download CIF |
| MACE-OFF | P-1 (2) | 8.226 | 9.293 | 16.013 | 90.47 | 95.05 | 111.73 | -93411.189 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 8.656 | 9.376 | 15.998 | 90.71 | 93.00 | 111.18 | -807.137 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.148 | 9.575 | 15.790 | 96.15 | 92.80 | 112.67 | -810.558 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.179 | 9.472 | 15.737 | 90.78 | 95.85 | 112.82 | -93411.237 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.325 | 9.630 | 16.308 | 95.44 | 92.76 | 112.56 | -806.989 eV | 2.01% | 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.