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) | 6.438 | 7.017 | 9.151 | 74.75 | 72.05 | 82.50 | - | - | Download CIF |
| MACE | P-1 (2) | 6.385 | 7.179 | 9.125 | 74.15 | 69.96 | 81.81 | -243.422 eV | 0.88% | Download CIF |
| MACE-OFF | P-1 (2) | 6.391 | 6.987 | 9.079 | 74.69 | 72.90 | 83.15 | -30949.489 kJ/mol | 0.47% | Download CIF |
| UMA Best | P-1 (2) | 6.465 | 7.043 | 9.195 | 74.74 | 72.13 | 82.56 | -242.641 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.093 | 7.680 | 9.056 | 109.42 | 109.09 | 94.66 | -243.525 eV | 10.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.131 | 7.557 | 9.002 | 108.95 | 106.16 | 96.61 | -30949.524 kJ/mol | 9.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.244 | 7.656 | 9.162 | 109.66 | 106.98 | 94.77 | -242.634 eV | 9.64% | 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.