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) | 12.248 | 9.727 | 14.842 | 90.00 | 115.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.852 | 9.629 | 14.793 | 90.00 | 116.18 | 90.00 | -1098.704 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 11.870 | 9.523 | 14.455 | 90.00 | 114.84 | 90.00 | -106192.634 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 12.239 | 9.726 | 14.833 | 90.00 | 115.18 | 90.00 | -1092.275 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.434 | 10.024 | 14.253 | 90.00 | 112.21 | 90.00 | -1098.623 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.719 | 9.850 | 14.179 | 90.00 | 112.86 | 90.00 | -106192.585 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.923 | 10.016 | 14.397 | 90.00 | 112.79 | 90.00 | -1092.220 eV | 1.66% | 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.