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) | 5.173 | 6.094 | 23.204 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.032 | 6.109 | 22.684 | 90.00 | 90.00 | 90.00 | -460.926 eV | 0.87% | Download CIF |
| MACE-OFF | P212121 (19) | 5.807 | 6.281 | 19.630 | 90.00 | 90.00 | 90.00 | -78041.084 kJ/mol | 5.12% | Download CIF |
| UMA Best | P212121 (19) | 5.179 | 6.198 | 22.815 | 90.00 | 90.00 | 90.00 | -458.652 eV | 0.58% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.234 | 6.039 | 21.597 | 90.00 | 90.00 | 90.00 | -460.781 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.421 | 5.862 | 21.674 | 90.00 | 90.00 | 90.00 | -78041.115 kJ/mol | 2.53% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.333 | 6.021 | 22.331 | 90.00 | 90.00 | 90.00 | -458.658 eV | 1.34% | 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.