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) | 8.903 | 9.631 | 11.340 | 93.31 | 108.71 | 114.93 | - | - | Download CIF |
| MACE | P-1 (2) | 8.805 | 9.533 | 11.211 | 92.86 | 108.98 | 115.10 | -574.545 eV | 0.62% | Download CIF |
| MACE-OFF | P-1 (2) | 8.744 | 9.480 | 11.045 | 94.23 | 108.59 | 115.19 | -51426.068 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 8.909 | 9.637 | 11.347 | 93.32 | 108.70 | 114.93 | -572.428 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.764 | 9.456 | 11.486 | 94.41 | 110.65 | 116.10 | -574.555 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.820 | 9.465 | 11.382 | 94.55 | 109.76 | 117.10 | -51425.969 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.956 | 9.596 | 11.564 | 94.38 | 109.54 | 116.59 | -572.363 eV | 0.82% | 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.