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) | 5.803 | 9.371 | 15.726 | 90.00 | 107.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.838 | 9.528 | 15.037 | 90.00 | 107.99 | 90.00 | -483.277 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 5.675 | 9.077 | 15.783 | 90.00 | 107.15 | 90.00 | -79895.789 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 5.837 | 9.373 | 15.767 | 90.00 | 107.33 | 90.00 | -482.420 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.731 | 9.589 | 15.136 | 90.00 | 108.76 | 90.00 | -483.282 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.621 | 9.060 | 15.541 | 90.00 | 106.90 | 90.00 | -79895.659 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.850 | 9.228 | 15.576 | 90.00 | 107.35 | 90.00 | -482.410 eV | 0.57% | 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.