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) | 13.227 | 8.169 | 16.353 | 90.00 | 120.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.646 | 7.911 | 16.265 | 90.00 | 119.90 | 90.00 | -954.159 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 13.720 | 8.072 | 16.837 | 90.00 | 123.90 | 90.00 | -195104.599 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 13.395 | 8.302 | 16.446 | 90.00 | 120.55 | 90.00 | -951.121 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.655 | 8.479 | 15.191 | 90.00 | 120.46 | 90.00 | -953.652 eV | 3.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.859 | 8.180 | 15.820 | 90.00 | 120.20 | 90.00 | -195103.837 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.038 | 8.362 | 15.737 | 90.00 | 120.29 | 90.00 | -950.475 eV | 2.08% | 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.