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) | 8.259 | 13.111 | 9.978 | 90.00 | 104.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.204 | 12.675 | 9.589 | 90.00 | 105.31 | 90.00 | -669.892 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.122 | 12.989 | 9.825 | 90.00 | 105.10 | 90.00 | -98508.779 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 8.262 | 13.119 | 9.988 | 90.00 | 104.92 | 90.00 | -669.671 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.255 | 12.651 | 9.579 | 90.00 | 105.16 | 90.00 | -669.843 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.111 | 12.945 | 9.829 | 90.00 | 105.15 | 90.00 | -98508.780 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.221 | 13.087 | 10.016 | 90.00 | 105.48 | 90.00 | -669.660 eV | 0.22% | 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.