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) | 5.534 | 9.352 | 23.270 | 90.00 | 94.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.355 | 9.050 | 23.019 | 90.00 | 94.08 | 90.00 | -842.826 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 5.400 | 9.099 | 22.810 | 90.00 | 95.00 | 90.00 | -94574.407 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 5.514 | 9.288 | 23.220 | 90.00 | 94.40 | 90.00 | -838.558 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.634 | 8.193 | 24.213 | 90.00 | 99.42 | 90.00 | -842.778 eV | 3.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.664 | 8.451 | 23.541 | 90.00 | 99.32 | 90.00 | -94574.334 kJ/mol | 2.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.711 | 8.638 | 24.067 | 90.00 | 98.74 | 90.00 | -838.533 eV | 2.75% | 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.