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) | 6.414 | 8.956 | 17.903 | 90.00 | 100.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.300 | 8.687 | 17.015 | 90.00 | 99.68 | 90.00 | -681.824 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 6.293 | 8.896 | 17.116 | 90.00 | 103.05 | 90.00 | -98275.089 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 6.415 | 8.936 | 17.903 | 90.00 | 100.88 | 90.00 | -680.506 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.426 | 8.728 | 16.960 | 90.00 | 100.24 | 90.00 | -681.610 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.284 | 8.869 | 17.472 | 90.00 | 102.65 | 90.00 | -98274.976 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.442 | 8.859 | 18.045 | 90.00 | 100.58 | 90.00 | -680.459 eV | 0.42% | 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.