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) | 10.603 | 14.494 | 21.790 | 90.00 | 91.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.604 | 14.508 | 21.539 | 90.00 | 91.63 | 90.00 | -2168.073 eV | 0.25% | Download CIF |
| MACE-OFF | P21/c (14) | 10.262 | 14.299 | 21.642 | 90.00 | 90.20 | 90.00 | -265679.296 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 10.612 | 14.514 | 21.802 | 90.00 | 91.19 | 90.00 | -2165.636 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.426 | 14.362 | 21.826 | 90.00 | 90.69 | 90.00 | -2167.516 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.106 | 14.201 | 22.109 | 90.00 | 90.60 | 90.00 | -265679.130 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.411 | 14.405 | 22.359 | 90.00 | 90.40 | 90.00 | -2165.129 eV | 0.91% | 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.