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) | 7.195 | 17.356 | 8.330 | 90.00 | 111.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.751 | 17.145 | 7.757 | 90.00 | 111.82 | 90.00 | -616.594 eV | 2.70% | Download CIF |
| MACE-OFF | P21/c (14) | 7.115 | 17.109 | 8.260 | 90.00 | 110.64 | 90.00 | -78526.443 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 7.195 | 17.370 | 8.337 | 90.00 | 111.11 | 90.00 | -613.627 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.696 | 17.447 | 7.767 | 90.00 | 112.23 | 90.00 | -616.533 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.999 | 17.846 | 7.985 | 90.00 | 112.78 | 90.00 | -78526.424 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.045 | 18.087 | 8.829 | 90.00 | 118.00 | 90.00 | -613.627 eV | 2.68% | 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.