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 (4) | 7.480 | 5.135 | 11.996 | 90.00 | 104.16 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.386 | 5.318 | 12.582 | 90.00 | 104.45 | 90.00 | -300.346 eV | 1.64% | Download CIF |
| MACE-OFF Best | P21 (4) | 7.438 | 5.120 | 11.977 | 90.00 | 104.08 | 90.00 | -40583.038 kJ/mol | 0.17% | Download CIF |
| UMA | P21 (4) | 7.567 | 5.204 | 12.158 | 90.00 | 104.22 | 90.00 | -299.619 eV | 0.65% | Download CIF |
| GAFF+MACE | P21 (4) | 8.146 | 3.764 | 15.245 | 90.00 | 93.31 | 90.00 | -300.776 eV | 11.45% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.644 | 4.772 | 12.660 | 90.00 | 107.30 | 90.00 | -40583.011 kJ/mol | 2.76% | Download CIF |
| GAFF+UMA | P21 (4) | 7.769 | 4.895 | 12.746 | 90.00 | 106.70 | 90.00 | -299.583 eV | 2.70% | 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.