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) | 11.237 | 13.492 | 13.581 | 90.00 | 105.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.995 | 13.279 | 13.287 | 90.00 | 105.76 | 90.00 | -1313.957 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 11.120 | 13.284 | 13.347 | 90.00 | 105.72 | 90.00 | -137438.980 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 11.240 | 13.496 | 13.584 | 90.00 | 105.31 | 90.00 | -1310.905 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.453 | 13.784 | 12.429 | 90.00 | 105.79 | 90.00 | -1313.560 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.564 | 13.851 | 12.248 | 90.00 | 106.05 | 90.00 | -137438.725 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.670 | 14.005 | 12.543 | 90.00 | 106.31 | 90.00 | -1310.436 eV | 2.64% | 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.