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) | 13.378 | 6.614 | 26.127 | 90.00 | 118.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.008 | 6.514 | 25.784 | 90.00 | 118.44 | 90.00 | -1465.565 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 13.138 | 6.549 | 25.561 | 90.00 | 118.37 | 90.00 | -178517.926 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 13.380 | 6.615 | 26.134 | 90.00 | 118.24 | 90.00 | -1458.105 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.113 | 6.489 | 25.434 | 90.00 | 117.90 | 90.00 | -1465.782 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.256 | 6.567 | 25.659 | 90.00 | 118.66 | 90.00 | -178517.828 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.458 | 6.619 | 26.257 | 90.00 | 118.47 | 90.00 | -1458.053 eV | 0.22% | 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.