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) | 14.502 | 6.432 | 24.099 | 90.00 | 117.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.924 | 6.605 | 23.702 | 90.00 | 122.93 | 90.00 | -1374.476 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 14.345 | 6.463 | 23.763 | 90.00 | 116.45 | 90.00 | -227905.842 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 14.530 | 6.528 | 24.208 | 90.00 | 117.50 | 90.00 | -1368.929 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.955 | 6.569 | 23.766 | 90.00 | 123.20 | 90.00 | -1374.455 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.137 | 6.389 | 24.138 | 90.00 | 114.39 | 90.00 | -227905.679 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.090 | 6.492 | 24.386 | 90.00 | 113.25 | 90.00 | -1368.868 eV | 1.25% | 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.