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) | 11.297 | 28.100 | 7.634 | 90.00 | 96.33 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.297 | 28.100 | 7.634 | 90.00 | 96.33 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 11.033 | 27.993 | 7.518 | 90.00 | 96.23 | 90.00 | -189957.511 kJ/mol | 0.72% | Download CIF |
| UMA | P21/c (14) | 11.317 | 28.135 | 7.647 | 90.00 | 96.32 | 90.00 | -1650.586 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.123 | 27.601 | 7.954 | 90.00 | 95.61 | 90.00 | -1653.994 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.578 | 28.232 | 7.710 | 90.00 | 94.98 | 90.00 | -189957.576 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.828 | 28.420 | 7.954 | 90.00 | 94.65 | 90.00 | -1650.306 eV | 1.74% | 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.