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 | P212121 (19) | 8.301 | 11.539 | 22.976 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.790 | 11.485 | 22.634 | 90.00 | 90.00 | 90.00 | -1448.917 eV | 1.35% | Download CIF |
| MACE-OFF | P212121 (19) | 7.870 | 11.228 | 22.812 | 90.00 | 90.00 | 90.00 | -137519.585 kJ/mol | 1.43% | Download CIF |
| UMA Best | P212121 (19) | 8.156 | 11.494 | 23.007 | 90.00 | 90.00 | 90.00 | -1445.674 eV | 0.38% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.734 | 11.446 | 22.650 | 90.00 | 90.00 | 90.00 | -1448.339 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.852 | 11.319 | 23.047 | 90.00 | 90.00 | 90.00 | -137519.499 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.952 | 11.500 | 23.115 | 90.00 | 90.00 | 90.00 | -1445.611 eV | 0.86% | 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.