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) | 5.814 | 23.591 | 6.841 | 90.00 | 114.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.703 | 23.517 | 6.686 | 90.00 | 112.10 | 90.00 | -588.916 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 5.667 | 22.948 | 6.719 | 90.00 | 114.69 | 90.00 | -60400.961 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 5.741 | 23.365 | 6.780 | 90.00 | 114.29 | 90.00 | -587.355 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.786 | 23.968 | 6.555 | 90.00 | 115.05 | 90.00 | -588.716 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.836 | 23.045 | 6.589 | 90.00 | 116.82 | 90.00 | -60400.885 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.904 | 23.778 | 6.683 | 90.00 | 116.87 | 90.00 | -587.246 eV | 1.02% | 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.