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) | 3.871 | 21.440 | 18.709 | 90.00 | 95.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.890 | 21.073 | 19.066 | 90.00 | 98.68 | 90.00 | -1017.947 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 3.857 | 21.293 | 18.612 | 90.00 | 95.41 | 90.00 | -120311.391 kJ/mol | 0.27% | Download CIF |
| UMA Best | P21/c (14) | 3.872 | 21.454 | 18.715 | 90.00 | 95.53 | 90.00 | -1013.870 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.854 | 21.074 | 19.444 | 90.00 | 100.63 | 90.00 | -1018.012 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.888 | 20.961 | 18.387 | 90.00 | 94.98 | 90.00 | -120311.384 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.984 | 21.223 | 18.550 | 90.00 | 96.75 | 90.00 | -1013.794 eV | 0.91% | 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.