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) | 8.137 | 6.873 | 12.887 | 90.00 | 120.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.934 | 6.824 | 12.594 | 90.00 | 118.83 | 90.00 | -400.578 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 8.137 | 6.633 | 12.439 | 90.00 | 120.90 | 90.00 | -55768.515 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 8.140 | 6.877 | 12.909 | 90.00 | 120.63 | 90.00 | -397.746 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.932 | 6.813 | 12.628 | 90.00 | 118.47 | 90.00 | -400.560 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.128 | 6.592 | 12.595 | 90.00 | 120.84 | 90.00 | -55768.453 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.156 | 6.830 | 13.013 | 90.00 | 119.03 | 90.00 | -397.669 eV | 0.45% | 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.