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) | 13.676 | 9.273 | 20.795 | 90.00 | 94.24 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.486 | 9.162 | 20.482 | 90.00 | 94.44 | 90.00 | -1765.634 eV | 0.70% | Download CIF |
| MACE-OFF | P21 (4) | 13.428 | 9.212 | 20.359 | 90.00 | 95.12 | 90.00 | -199412.609 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21 (4) | 13.680 | 9.274 | 20.803 | 90.00 | 94.26 | 90.00 | -1758.055 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 13.494 | 9.065 | 20.660 | 90.00 | 94.87 | 90.00 | -1765.594 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.470 | 9.154 | 20.525 | 90.00 | 96.21 | 90.00 | -199412.456 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21 (4) | 13.571 | 9.225 | 21.026 | 90.00 | 95.50 | 90.00 | -1758.010 eV | 0.52% | 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.