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) | 10.024 | 8.873 | 9.509 | 90.00 | 95.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.294 | 7.649 | 9.645 | 90.00 | 98.07 | 90.00 | -526.885 eV | 4.87% | Download CIF |
| MACE-OFF | P21/c (14) | 9.784 | 8.887 | 9.335 | 90.00 | 98.67 | 90.00 | -90389.696 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 10.079 | 8.871 | 9.544 | 90.00 | 96.20 | 90.00 | -524.409 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.272 | 7.663 | 9.640 | 90.00 | 98.05 | 90.00 | -526.883 eV | 4.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.640 | 8.930 | 9.434 | 90.00 | 99.72 | 90.00 | -90389.706 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.265 | 8.784 | 9.507 | 90.00 | 97.22 | 90.00 | -524.418 eV | 0.71% | 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.