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) | 9.702 | 17.272 | 11.503 | 90.00 | 118.74 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.702 | 17.272 | 11.503 | 90.00 | 118.74 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.514 | 16.990 | 11.150 | 90.00 | 118.77 | 90.00 | -136985.491 kJ/mol | 1.11% | Download CIF |
| UMA | P21/c (14) | 9.703 | 17.273 | 11.503 | 90.00 | 118.74 | 90.00 | -1112.840 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.702 | 17.272 | 11.503 | 90.00 | 118.74 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.279 | 17.123 | 11.071 | 90.00 | 120.42 | 90.00 | -136985.736 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.598 | 17.323 | 11.445 | 90.00 | 121.06 | 90.00 | -1112.791 eV | 0.53% | 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.