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) | 15.932 | 14.249 | 24.126 | 90.00 | 93.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.497 | 13.762 | 23.996 | 90.00 | 93.83 | 90.00 | -3699.784 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 15.619 | 14.127 | 23.932 | 90.00 | 94.43 | 90.00 | -379383.378 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 15.865 | 14.240 | 24.107 | 90.00 | 93.97 | 90.00 | -3685.120 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.550 | 13.611 | 24.187 | 90.00 | 94.28 | 90.00 | -3699.652 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.640 | 13.695 | 24.108 | 90.00 | 95.34 | 90.00 | -379383.640 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.902 | 13.985 | 24.440 | 90.00 | 95.35 | 90.00 | -3684.810 eV | 0.70% | 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.