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) | 5.813 | 10.136 | 18.251 | 90.00 | 98.72 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.047 | 9.816 | 17.124 | 90.00 | 98.43 | 90.00 | -728.668 eV | 2.25% | Download CIF |
| MACE-OFF | P21 (4) | 5.702 | 9.894 | 17.627 | 90.00 | 98.74 | 90.00 | -86316.073 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21 (4) | 5.817 | 10.142 | 18.265 | 90.00 | 98.76 | 90.00 | -725.845 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 5.843 | 10.250 | 17.849 | 90.00 | 94.38 | 90.00 | -728.429 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.784 | 11.185 | 16.997 | 90.00 | 90.04 | 90.00 | -86315.822 kJ/mol | 3.76% | Download CIF |
| GAFF+UMA | P21 (4) | 5.888 | 11.342 | 17.279 | 90.00 | 90.97 | 90.00 | -725.529 eV | 3.80% | 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.