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) | 9.274 | 20.133 | 17.009 | 90.00 | 122.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.089 | 20.067 | 16.644 | 90.00 | 121.95 | 90.00 | -1732.159 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 8.982 | 19.726 | 16.494 | 90.00 | 122.35 | 90.00 | -193188.579 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 9.204 | 20.102 | 16.876 | 90.00 | 122.76 | 90.00 | -1728.267 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.712 | 20.090 | 16.203 | 90.00 | 116.47 | 90.00 | -1732.077 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.478 | 20.130 | 15.879 | 90.00 | 115.95 | 90.00 | -193188.208 kJ/mol | 3.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.824 | 20.222 | 16.350 | 90.00 | 118.05 | 90.00 | -1728.090 eV | 1.95% | 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.