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) | 16.297 | 9.222 | 22.278 | 90.00 | 132.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.026 | 9.222 | 21.932 | 90.00 | 132.98 | 90.00 | -1630.934 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 15.787 | 8.988 | 21.697 | 90.00 | 133.06 | 90.00 | -185351.682 kJ/mol | 1.40% | Download CIF |
| UMA | P21/c (14) | 16.187 | 9.129 | 22.015 | 90.00 | 132.83 | 90.00 | -1624.602 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.962 | 9.147 | 22.033 | 90.00 | 132.19 | 90.00 | -1630.721 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.831 | 8.996 | 21.787 | 90.00 | 133.40 | 90.00 | -185351.677 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 16.129 | 9.127 | 22.152 | 90.00 | 133.05 | 90.00 | -1624.299 eV | 0.46% | 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.