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 | C2/c (15) | 13.171 | 9.779 | 11.880 | 90.00 | 100.31 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.057 | 9.892 | 11.568 | 90.00 | 100.88 | 90.00 | -987.938 eV | 0.83% | Download CIF |
| MACE-OFF | C2/c (15) | 12.901 | 9.761 | 11.705 | 90.00 | 99.69 | 90.00 | -120183.642 kJ/mol | 0.68% | Download CIF |
| UMA Best | C2/c (15) | 13.178 | 9.803 | 11.893 | 90.00 | 100.25 | 90.00 | -984.809 eV | 0.07% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.016 | 9.861 | 11.622 | 90.00 | 100.25 | 90.00 | -493.965 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.038 | 8.038 | 11.816 | 85.24 | 85.24 | 72.63 | -60091.839 kJ/mol | 13.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.152 | 8.152 | 12.142 | 83.65 | 83.65 | 72.27 | -492.399 eV | 13.26% | 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.