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) | 9.545 | 6.993 | 13.449 | 90.00 | 109.63 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.589 | 6.867 | 12.807 | 90.00 | 111.81 | 90.00 | -562.937 eV | 1.37% | Download CIF |
| MACE-OFF | P21 (4) | 9.432 | 6.979 | 13.263 | 90.00 | 110.65 | 90.00 | -68498.854 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21 (4) | 9.550 | 6.997 | 13.455 | 90.00 | 109.62 | 90.00 | -561.758 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.757 | 6.908 | 12.566 | 90.00 | 112.55 | 90.00 | -562.943 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.427 | 7.066 | 13.076 | 90.00 | 110.87 | 90.00 | -68498.872 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21 (4) | 9.752 | 7.086 | 13.142 | 90.00 | 110.80 | 90.00 | -561.703 eV | 1.07% | 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.