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) | 7.307 | 10.255 | 14.764 | 84.75 | 86.28 | 74.08 | - | - | Download CIF |
| MACE | P-1 (2) | 7.218 | 9.831 | 14.849 | 86.46 | 85.18 | 74.16 | -705.850 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 7.165 | 10.081 | 14.761 | 84.46 | 85.39 | 74.86 | -91138.713 kJ/mol | 0.79% | Download CIF |
| UMA Best | P-1 (2) | 7.308 | 10.262 | 14.776 | 84.75 | 86.28 | 74.10 | -702.805 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.345 | 10.275 | 13.971 | 86.91 | 84.69 | 73.27 | -705.713 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.167 | 11.266 | 13.361 | 87.93 | 87.32 | 71.66 | -91138.668 kJ/mol | 4.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.321 | 10.925 | 13.776 | 86.99 | 86.00 | 73.20 | -702.823 eV | 2.55% | 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.