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) | 10.373 | 13.246 | 13.796 | 90.00 | 123.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.597 | 13.507 | 13.465 | 90.00 | 126.84 | 90.00 | -1082.013 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 10.408 | 12.918 | 13.698 | 90.00 | 122.74 | 90.00 | -139886.598 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 10.414 | 13.316 | 13.769 | 90.00 | 123.08 | 90.00 | -1080.911 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.644 | 13.554 | 13.403 | 90.00 | 126.93 | 90.00 | -1082.046 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.654 | 12.643 | 13.574 | 90.00 | 121.53 | 90.00 | -139886.522 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.633 | 13.325 | 13.568 | 90.00 | 121.61 | 90.00 | -1080.732 eV | 0.94% | 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.