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 | P-1 (2) | 7.715 | 9.543 | 10.884 | 109.66 | 96.70 | 106.53 | - | - | Download CIF |
| MACE | P-1 (2) | 7.711 | 9.359 | 11.029 | 110.81 | 96.86 | 105.48 | -498.947 eV | 0.77% | Download CIF |
| MACE-OFF | P-1 (2) | 7.624 | 9.473 | 10.541 | 110.28 | 98.33 | 106.55 | -57017.139 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 7.770 | 9.614 | 10.970 | 109.64 | 96.82 | 106.61 | -497.487 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.807 | 9.248 | 11.049 | 111.73 | 96.60 | 106.00 | -498.951 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.707 | 9.446 | 10.505 | 110.75 | 97.93 | 107.14 | -57017.137 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.990 | 9.544 | 10.875 | 110.23 | 96.82 | 107.25 | -497.462 eV | 0.74% | 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.