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) | 7.124 | 13.303 | 15.961 | 90.00 | 97.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.554 | 13.362 | 14.751 | 90.00 | 94.04 | 90.00 | -1030.268 eV | 2.69% | Download CIF |
| MACE-OFF | P21/c (14) | 6.947 | 13.157 | 15.719 | 90.00 | 97.10 | 90.00 | -120325.735 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 7.083 | 13.363 | 15.858 | 90.00 | 97.69 | 90.00 | -1026.123 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.776 | 12.632 | 14.710 | 90.00 | 92.15 | 90.00 | -1030.676 eV | 4.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.073 | 12.474 | 15.785 | 90.00 | 98.63 | 90.00 | -120325.806 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.138 | 13.425 | 15.861 | 90.00 | 100.81 | 90.00 | -1026.107 eV | 0.57% | 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.