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) | 9.270 | 9.681 | 15.248 | 90.00 | 94.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.934 | 8.837 | 15.047 | 90.00 | 97.88 | 90.00 | -946.751 eV | 2.60% | Download CIF |
| MACE-OFF | P21/c (14) | 9.103 | 9.212 | 15.204 | 90.00 | 94.53 | 90.00 | -110322.659 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 9.257 | 9.526 | 15.204 | 90.00 | 93.84 | 90.00 | -941.589 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.943 | 8.787 | 15.167 | 90.00 | 98.60 | 90.00 | -946.769 eV | 2.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.010 | 9.535 | 14.645 | 90.00 | 90.39 | 90.00 | -110322.580 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.168 | 9.715 | 14.937 | 90.00 | 90.67 | 90.00 | -941.503 eV | 0.92% | 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.