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) | 7.116 | 16.132 | 8.846 | 90.00 | 104.12 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.143 | 16.014 | 8.832 | 90.00 | 105.16 | 90.00 | -620.338 eV | 0.31% | Download CIF |
| MACE-OFF | P21/c (14) | 6.956 | 16.413 | 8.509 | 90.00 | 102.75 | 90.00 | -85762.929 kJ/mol | 1.43% | Download CIF |
| UMA | P21/c (14) | 7.249 | 16.345 | 8.804 | 90.00 | 105.55 | 90.00 | -621.274 eV | 0.74% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.108 | 15.734 | 9.106 | 90.00 | 107.05 | 90.00 | -620.322 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.789 | 15.993 | 8.776 | 90.00 | 103.72 | 90.00 | -85762.862 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.342 | 16.341 | 8.733 | 90.00 | 105.76 | 90.00 | -621.282 eV | 1.11% | 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.