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) | 8.114 | 9.037 | 23.584 | 90.00 | 102.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.809 | 8.582 | 23.967 | 90.00 | 102.57 | 90.00 | -1141.371 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 8.015 | 8.763 | 23.545 | 90.00 | 102.90 | 90.00 | -136971.836 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 8.118 | 9.041 | 23.592 | 90.00 | 102.95 | 90.00 | -1136.303 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.873 | 8.472 | 23.829 | 90.00 | 100.04 | 90.00 | -1141.220 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.903 | 8.596 | 23.747 | 90.00 | 100.92 | 90.00 | -136971.783 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.155 | 8.929 | 23.890 | 90.00 | 101.13 | 90.00 | -1135.871 eV | 0.67% | 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.