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) | 5.813 | 23.578 | 6.836 | 90.00 | 114.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.704 | 23.514 | 6.687 | 90.00 | 112.09 | 90.00 | -588.916 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 5.665 | 22.951 | 6.719 | 90.00 | 114.70 | 90.00 | -60400.962 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 5.742 | 23.362 | 6.778 | 90.00 | 114.26 | 90.00 | -587.354 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.786 | 23.969 | 6.555 | 90.00 | 115.05 | 90.00 | -588.716 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.836 | 23.046 | 6.589 | 90.00 | 116.82 | 90.00 | -60400.885 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.904 | 23.777 | 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.