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) | 10.113 | 15.905 | 7.418 | 90.00 | 101.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.032 | 15.857 | 7.482 | 90.00 | 108.74 | 90.00 | -770.313 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 10.017 | 15.676 | 7.408 | 90.00 | 101.41 | 90.00 | -103345.296 kJ/mol | 0.43% | Download CIF |
| UMA Best | P21/c (14) | 10.131 | 15.944 | 7.432 | 90.00 | 101.34 | 90.00 | -769.268 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.993 | 16.016 | 7.520 | 90.00 | 102.96 | 90.00 | -769.986 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.077 | 15.621 | 7.408 | 90.00 | 99.72 | 90.00 | -103345.064 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.135 | 16.088 | 7.593 | 90.00 | 100.61 | 90.00 | -769.042 eV | 0.69% | 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.