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) | 13.290 | 6.686 | 11.679 | 90.00 | 93.17 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.290 | 6.686 | 11.679 | 90.00 | 93.17 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 13.028 | 6.707 | 11.471 | 90.00 | 94.84 | 90.00 | -130512.369 kJ/mol | 0.83% | Download CIF |
| UMA | P21/c (14) | 13.555 | 6.779 | 11.768 | 90.00 | 92.42 | 90.00 | -654.562 eV | 0.76% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.290 | 6.686 | 11.679 | 90.00 | 93.17 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.139 | 5.755 | 11.383 | 90.00 | 96.41 | 90.00 | -130512.465 kJ/mol | 5.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.370 | 6.492 | 11.667 | 90.00 | 93.67 | 90.00 | -654.477 eV | 1.90% | 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.