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) | 7.373 | 12.308 | 15.748 | 90.00 | 91.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.562 | 11.988 | 15.841 | 90.00 | 90.69 | 90.00 | -981.911 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 7.331 | 12.291 | 15.281 | 90.00 | 90.74 | 90.00 | -114298.099 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 7.373 | 12.318 | 15.759 | 90.00 | 91.22 | 90.00 | -978.441 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.382 | 11.975 | 16.398 | 90.00 | 98.61 | 90.00 | -981.929 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.180 | 12.250 | 15.716 | 90.00 | 97.33 | 90.00 | -114298.057 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.391 | 12.302 | 16.030 | 90.00 | 94.05 | 90.00 | -978.410 eV | 0.61% | 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.