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) | 8.295 | 13.567 | 15.294 | 90.00 | 98.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.168 | 12.999 | 14.762 | 90.00 | 99.83 | 90.00 | -1128.776 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 8.190 | 13.225 | 14.701 | 90.00 | 100.66 | 90.00 | -104599.239 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 8.299 | 13.566 | 15.293 | 90.00 | 98.85 | 90.00 | -1126.522 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.022 | 13.453 | 14.587 | 90.00 | 101.77 | 90.00 | -1128.725 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.032 | 13.344 | 14.558 | 90.00 | 101.73 | 90.00 | -104599.292 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.156 | 13.593 | 15.058 | 90.00 | 101.00 | 90.00 | -1126.494 eV | 0.77% | 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.