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) | 11.415 | 10.005 | 15.293 | 90.00 | 119.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.253 | 9.757 | 15.119 | 90.00 | 119.31 | 90.00 | -1034.682 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 11.143 | 9.880 | 15.364 | 90.00 | 120.57 | 90.00 | -112264.577 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 11.395 | 10.000 | 15.346 | 90.00 | 120.03 | 90.00 | -1029.557 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.176 | 9.826 | 15.056 | 90.00 | 118.83 | 90.00 | -1034.691 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.011 | 10.060 | 15.117 | 90.00 | 120.34 | 90.00 | -112264.532 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.350 | 10.200 | 15.131 | 90.00 | 119.85 | 90.00 | -1029.509 eV | 0.60% | 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.