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 | P212121 (19) | 7.698 | 10.914 | 19.206 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.496 | 10.845 | 18.680 | 90.00 | 90.00 | 90.00 | -1049.928 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 7.429 | 10.720 | 18.994 | 90.00 | 90.00 | 90.00 | -118581.412 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 7.691 | 10.918 | 19.192 | 90.00 | 90.00 | 90.00 | -1046.258 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.454 | 10.921 | 18.585 | 90.00 | 90.00 | 90.00 | -1049.943 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.389 | 10.787 | 18.892 | 90.00 | 90.00 | 90.00 | -118581.428 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.554 | 10.973 | 19.053 | 90.00 | 90.00 | 90.00 | -1046.194 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.