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) | 7.586 | 14.205 | 15.120 | 90.00 | 105.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.152 | 14.615 | 15.108 | 90.00 | 106.64 | 90.00 | -1008.851 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 7.531 | 14.157 | 14.992 | 90.00 | 105.95 | 90.00 | -115735.361 kJ/mol | 0.33% | Download CIF |
| UMA Best | P21/c (14) | 7.589 | 14.215 | 15.122 | 90.00 | 105.80 | 90.00 | -1005.675 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.158 | 14.624 | 15.101 | 90.00 | 106.85 | 90.00 | -1008.850 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.587 | 14.234 | 14.833 | 90.00 | 107.65 | 90.00 | -115735.353 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.600 | 14.134 | 15.161 | 90.00 | 106.73 | 90.00 | -1005.568 eV | 0.25% | 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.