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) | 11.604 | 13.281 | 10.782 | 90.00 | 111.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.825 | 13.119 | 10.890 | 90.00 | 110.30 | 90.00 | -1056.532 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 11.167 | 12.701 | 10.590 | 90.00 | 110.00 | 90.00 | -116440.472 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 11.597 | 13.267 | 10.782 | 90.00 | 111.32 | 90.00 | -1050.595 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.828 | 13.111 | 10.898 | 90.00 | 110.32 | 90.00 | -1056.532 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.235 | 12.792 | 10.647 | 90.00 | 110.75 | 90.00 | -116440.361 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.608 | 13.115 | 10.800 | 90.00 | 111.89 | 90.00 | -1050.465 eV | 0.29% | 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.