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) | 9.245 | 8.408 | 27.451 | 90.00 | 104.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.675 | 7.694 | 27.842 | 90.00 | 109.30 | 90.00 | -1383.029 eV | 2.84% | Download CIF |
| MACE-OFF | P21/c (14) | 9.152 | 8.330 | 26.458 | 90.00 | 104.46 | 90.00 | -145909.693 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 9.228 | 8.393 | 27.391 | 90.00 | 104.79 | 90.00 | -1377.170 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.675 | 7.677 | 27.935 | 90.00 | 109.34 | 90.00 | -1383.023 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.898 | 8.368 | 26.813 | 90.00 | 104.30 | 90.00 | -145909.663 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.949 | 8.605 | 27.464 | 90.00 | 105.32 | 90.00 | -1377.004 eV | 0.98% | 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.