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) | 12.164 | 22.079 | 7.373 | 90.00 | 100.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.157 | 21.590 | 7.316 | 90.00 | 100.33 | 90.00 | -1355.234 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 11.909 | 21.694 | 7.040 | 90.00 | 101.67 | 90.00 | -173709.070 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 12.169 | 22.084 | 7.372 | 90.00 | 100.86 | 90.00 | -1349.371 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.507 | 21.019 | 7.253 | 90.00 | 90.05 | 90.00 | -1355.688 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.812 | 21.858 | 7.069 | 90.00 | 101.93 | 90.00 | -173709.051 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.932 | 22.200 | 7.267 | 90.00 | 100.78 | 90.00 | -1349.134 eV | 0.66% | 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.