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) | 10.428 | 12.039 | 10.889 | 90.00 | 109.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.237 | 11.415 | 10.397 | 90.00 | 110.73 | 90.00 | -879.609 eV | 2.03% | Download CIF |
| MACE-OFF | P21/c (14) | 10.182 | 10.861 | 10.766 | 90.00 | 109.88 | 90.00 | -88573.611 kJ/mol | 2.25% | Download CIF |
| UMA Best | P21/c (14) | 10.365 | 11.957 | 10.718 | 90.00 | 110.15 | 90.00 | -875.951 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.225 | 11.591 | 10.410 | 90.00 | 110.82 | 90.00 | -879.529 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.239 | 11.887 | 10.552 | 90.00 | 111.96 | 90.00 | -89771.681 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.355 | 11.969 | 10.731 | 90.00 | 110.93 | 90.00 | -875.888 eV | 0.59% | 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.