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) | 7.843 | 11.192 | 12.698 | 90.00 | 95.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.688 | 10.922 | 12.630 | 90.00 | 96.35 | 90.00 | -763.176 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 7.887 | 10.514 | 12.517 | 90.00 | 96.98 | 90.00 | -91118.337 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 7.820 | 11.169 | 12.670 | 90.00 | 95.68 | 90.00 | -760.465 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.586 | 10.891 | 12.719 | 90.00 | 95.87 | 90.00 | -763.180 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.898 | 10.497 | 12.519 | 90.00 | 96.98 | 90.00 | -91118.338 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.685 | 11.222 | 12.725 | 90.00 | 95.58 | 90.00 | -760.465 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.