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) | 9.822 | 12.761 | 13.668 | 90.00 | 121.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.819 | 12.366 | 13.593 | 90.00 | 123.06 | 90.00 | -976.740 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 9.846 | 12.123 | 13.447 | 90.00 | 121.85 | 90.00 | -110279.851 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 9.878 | 12.579 | 13.541 | 90.00 | 121.68 | 90.00 | -973.803 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.881 | 12.325 | 13.654 | 90.00 | 123.72 | 90.00 | -976.738 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.922 | 12.135 | 13.539 | 90.00 | 123.26 | 90.00 | -110279.826 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.016 | 12.613 | 13.629 | 90.00 | 123.74 | 90.00 | -973.764 eV | 0.82% | 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.