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) | 6.501 | 14.842 | 7.735 | 90.00 | 105.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.249 | 15.032 | 7.498 | 90.00 | 96.38 | 90.00 | -448.174 eV | 2.23% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.514 | 14.692 | 7.703 | 90.00 | 105.05 | 90.00 | -81660.157 kJ/mol | 0.33% | Download CIF |
| UMA | P21/c (14) | 6.570 | 14.970 | 7.794 | 90.00 | 105.67 | 90.00 | -445.610 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.249 | 15.030 | 7.498 | 90.00 | 96.36 | 90.00 | -448.175 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.520 | 14.681 | 7.654 | 90.00 | 104.36 | 90.00 | -81660.146 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.778 | 15.267 | 7.766 | 90.00 | 108.00 | 90.00 | -445.613 eV | 1.47% | 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.