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) | 12.292 | 6.108 | 22.633 | 90.00 | 118.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.973 | 5.864 | 22.298 | 90.00 | 119.53 | 90.00 | -981.052 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 12.148 | 5.995 | 22.193 | 90.00 | 119.57 | 90.00 | -100067.604 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 12.246 | 6.055 | 22.498 | 90.00 | 119.14 | 90.00 | -976.887 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.915 | 5.774 | 22.392 | 90.00 | 118.88 | 90.00 | -981.061 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.892 | 5.955 | 21.880 | 90.00 | 117.63 | 90.00 | -100067.709 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.124 | 5.998 | 22.468 | 90.00 | 118.01 | 90.00 | -976.903 eV | 0.72% | 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.