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) | 6.246 | 23.752 | 15.908 | 90.00 | 109.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.750 | 23.526 | 15.638 | 90.00 | 110.12 | 90.00 | -1322.804 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 6.120 | 23.554 | 15.756 | 90.00 | 110.77 | 90.00 | -234164.640 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 6.248 | 23.766 | 15.920 | 90.00 | 109.68 | 90.00 | -1303.434 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.820 | 23.627 | 15.614 | 90.00 | 110.89 | 90.00 | -1322.734 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.107 | 23.783 | 15.861 | 90.00 | 111.58 | 90.00 | -234164.557 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P21 (4) | 6.223 | 23.934 | 14.981 | 90.00 | 92.27 | 90.00 | -1303.242 eV | 2.77% | 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.