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) | 10.028 | 11.838 | 18.048 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.896 | 11.678 | 17.680 | 90.00 | 90.00 | 90.00 | -1405.781 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 9.970 | 11.815 | 17.913 | 90.00 | 90.00 | 90.00 | -198127.060 kJ/mol | 0.25% | Download CIF |
| UMA Best | P212121 (19) | 10.053 | 11.852 | 18.067 | 90.00 | 90.00 | 90.00 | -1404.072 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.847 | 11.701 | 17.544 | 90.00 | 90.00 | 90.00 | -1405.786 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.645 | 12.086 | 17.819 | 90.00 | 90.00 | 90.00 | -198127.106 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.045 | 12.058 | 17.960 | 90.00 | 90.00 | 90.00 | -1403.935 eV | 0.42% | 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.