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) | 8.943 | 8.985 | 23.002 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.965 | 9.111 | 22.034 | 90.00 | 90.00 | 90.00 | -1288.607 eV | 0.98% | Download CIF |
| MACE-OFF | P212121 (19) | 8.669 | 8.891 | 22.354 | 90.00 | 90.00 | 90.00 | -123081.070 kJ/mol | 1.15% | Download CIF |
| UMA Best | P212121 (19) | 8.943 | 8.988 | 23.007 | 90.00 | 90.00 | 90.00 | -1282.339 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.854 | 8.962 | 22.561 | 90.00 | 90.00 | 90.00 | -1288.393 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.586 | 8.903 | 22.862 | 90.00 | 90.00 | 90.00 | -123080.997 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.776 | 9.065 | 23.221 | 90.00 | 90.00 | 90.00 | -1282.256 eV | 0.62% | 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.