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) | 7.233 | 20.794 | 11.690 | 90.00 | 116.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.744 | 22.963 | 10.372 | 90.00 | 116.15 | 90.00 | -1033.639 eV | 4.76% | Download CIF |
| MACE-OFF | P21/c (14) | 7.139 | 20.562 | 10.942 | 90.00 | 115.80 | 90.00 | -118600.785 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 7.273 | 20.801 | 11.534 | 90.00 | 116.21 | 90.00 | -1027.106 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.730 | 22.868 | 10.550 | 90.00 | 117.40 | 90.00 | -1033.640 eV | 4.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.743 | 21.552 | 11.300 | 90.00 | 118.42 | 90.00 | -118600.760 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.911 | 21.884 | 11.659 | 90.00 | 118.61 | 90.00 | -1026.958 eV | 1.90% | 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.