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 (4) | 9.823 | 5.893 | 21.318 | 90.00 | 100.53 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.168 | 6.132 | 20.256 | 90.00 | 98.27 | 90.00 | -776.585 eV | 2.83% | Download CIF |
| MACE-OFF | P21 (4) | 9.810 | 5.750 | 21.102 | 90.00 | 101.16 | 90.00 | -87426.823 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21 (4) | 9.841 | 5.931 | 21.347 | 90.00 | 100.45 | 90.00 | -771.957 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 9.165 | 6.111 | 20.189 | 90.00 | 96.07 | 90.00 | -776.725 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.660 | 5.795 | 20.829 | 90.00 | 99.11 | 90.00 | -87426.636 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21 (4) | 9.730 | 5.956 | 21.064 | 90.00 | 98.35 | 90.00 | -771.824 eV | 0.74% | 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.