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) | 10.452 | 10.961 | 11.775 | 65.02 | 67.40 | 71.53 | - | - | Download CIF |
| MACE | P-1 (2) | 10.388 | 10.874 | 11.437 | 64.32 | 65.51 | 72.54 | -741.972 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 10.050 | 10.774 | 11.594 | 65.24 | 67.55 | 71.53 | -71906.574 kJ/mol | 1.22% | Download CIF |
| UMA Best | P-1 (2) | 10.385 | 10.907 | 11.730 | 65.01 | 67.26 | 71.60 | -738.226 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.120 | 10.909 | 11.803 | 63.41 | 66.01 | 73.74 | -741.843 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.026 | 10.793 | 11.854 | 63.93 | 67.10 | 73.99 | -71906.393 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.220 | 10.894 | 11.940 | 63.73 | 66.78 | 74.12 | -738.124 eV | 1.12% | 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.