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) | 15.076 | 4.033 | 16.403 | 90.00 | 116.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.823 | 4.148 | 16.194 | 90.00 | 116.55 | 90.00 | -573.225 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 14.554 | 3.917 | 16.359 | 90.00 | 114.68 | 90.00 | -88347.973 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 15.082 | 4.034 | 16.378 | 90.00 | 116.53 | 90.00 | -568.928 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.394 | 4.006 | 16.605 | 90.00 | 112.70 | 90.00 | -572.962 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.425 | 3.485 | 18.414 | 90.00 | 123.62 | 90.00 | -88348.029 kJ/mol | 5.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.085 | 3.932 | 16.429 | 90.00 | 117.63 | 90.00 | -568.732 eV | 1.66% | 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.