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) | 8.031 | 8.958 | 11.867 | 86.09 | 86.43 | 79.42 | - | - | Download CIF |
| MACE | P-1 (2) | 7.825 | 8.751 | 11.557 | 84.97 | 86.29 | 80.85 | -554.884 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 7.855 | 8.538 | 11.396 | 84.84 | 86.65 | 82.91 | -59420.579 kJ/mol | 2.27% | Download CIF |
| UMA Best | P-1 (2) | 7.969 | 8.883 | 11.741 | 85.76 | 86.28 | 79.49 | -552.082 eV | 0.50% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.801 | 8.756 | 11.486 | 84.79 | 84.90 | 81.46 | -554.863 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.865 | 8.615 | 11.412 | 84.69 | 85.74 | 82.22 | -59420.538 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.974 | 8.876 | 11.617 | 84.95 | 85.41 | 81.51 | -552.057 eV | 1.02% | 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.