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) | 7.242 | 16.828 | 12.064 | 90.00 | 116.89 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.146 | 16.709 | 12.045 | 90.00 | 116.75 | 90.00 | -874.840 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 7.185 | 16.703 | 11.988 | 90.00 | 116.59 | 90.00 | -109493.199 kJ/mol | 0.39% | Download CIF |
| UMA | P21/c (14) | 7.389 | 16.949 | 12.140 | 90.00 | 117.30 | 90.00 | -871.740 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.999 | 15.705 | 12.265 | 90.00 | 111.08 | 90.00 | -874.633 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.058 | 15.651 | 12.292 | 90.00 | 111.53 | 90.00 | -109493.089 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.224 | 15.823 | 12.405 | 90.00 | 111.82 | 90.00 | -871.557 eV | 1.98% | 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.