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) | 8.912 | 10.603 | 10.607 | 107.36 | 95.43 | 110.18 | - | - | Download CIF |
| MACE | P-1 (2) | 8.834 | 10.655 | 10.754 | 106.86 | 96.08 | 110.08 | -575.835 eV | 0.58% | Download CIF |
| MACE-OFF | P-1 (2) | 8.784 | 10.333 | 10.476 | 108.08 | 96.66 | 110.36 | -65603.268 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 8.894 | 10.548 | 10.567 | 107.26 | 95.41 | 110.28 | -574.902 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.509 | 10.506 | 11.288 | 106.83 | 96.68 | 109.70 | -575.710 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.621 | 10.004 | 11.022 | 110.23 | 96.80 | 109.10 | -65603.185 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.637 | 10.275 | 11.051 | 108.27 | 95.78 | 109.84 | -574.828 eV | 1.88% | 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.