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 | Pc (7) | 5.969 | 15.037 | 14.473 | 90.00 | 95.78 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 5.876 | 14.848 | 14.506 | 90.00 | 97.06 | 90.00 | -881.507 eV | 0.63% | Download CIF |
| MACE-OFF | Pc (7) | 5.859 | 14.922 | 14.107 | 90.00 | 95.71 | 90.00 | -97800.367 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pc (7) | 5.933 | 15.044 | 14.432 | 90.00 | 95.59 | 90.00 | -877.662 eV | 0.17% | Download CIF |
| GAFF+MACE | Pc (7) | 5.669 | 14.911 | 15.049 | 90.00 | 94.12 | 90.00 | -881.466 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 5.795 | 14.977 | 14.158 | 90.00 | 95.11 | 90.00 | -97800.381 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pc (7) | 5.792 | 15.262 | 15.094 | 90.00 | 93.22 | 90.00 | -877.520 eV | 1.70% | 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.