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) | 8.426 | 17.008 | 15.186 | 90.00 | 110.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.070 | 17.658 | 14.481 | 90.00 | 111.12 | 90.00 | -1301.370 eV | 2.13% | Download CIF |
| MACE-OFF | P21/c (14) | 8.361 | 16.649 | 14.828 | 90.00 | 111.36 | 90.00 | -161333.958 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 8.400 | 16.985 | 15.136 | 90.00 | 111.10 | 90.00 | -1294.304 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.081 | 17.620 | 14.437 | 90.00 | 111.14 | 90.00 | -1301.376 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.437 | 16.187 | 14.925 | 90.00 | 112.94 | 90.00 | -161333.850 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.489 | 16.455 | 15.074 | 90.00 | 113.04 | 90.00 | -1294.264 eV | 0.98% | 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.