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 | P21/c (14) | 16.920 | 9.079 | 15.719 | 90.00 | 110.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.624 | 8.942 | 15.682 | 90.00 | 109.11 | 90.00 | -1457.693 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 16.225 | 8.913 | 15.110 | 90.00 | 109.59 | 90.00 | -137103.314 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 16.858 | 9.081 | 15.592 | 90.00 | 110.60 | 90.00 | -1450.462 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.923 | 8.714 | 15.849 | 90.00 | 110.98 | 90.00 | -1457.253 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.839 | 8.714 | 15.209 | 90.00 | 111.79 | 90.00 | -137102.951 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.086 | 8.850 | 15.526 | 90.00 | 112.23 | 90.00 | -1450.261 eV | 0.95% | 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.