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) | 7.025 | 13.890 | 11.565 | 90.00 | 117.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.823 | 13.822 | 11.161 | 90.00 | 116.67 | 90.00 | -646.730 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 6.516 | 13.704 | 11.186 | 90.00 | 115.98 | 90.00 | -84995.054 kJ/mol | 2.15% | Download CIF |
| UMA Best | P21/c (14) | 7.025 | 13.901 | 11.568 | 90.00 | 117.80 | 90.00 | -644.396 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.789 | 13.862 | 10.942 | 90.00 | 115.06 | 90.00 | -646.734 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.508 | 13.728 | 11.053 | 90.00 | 114.88 | 90.00 | -84995.052 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.922 | 13.899 | 11.312 | 90.00 | 116.08 | 90.00 | -644.404 eV | 0.78% | 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.