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) | 5.788 | 11.677 | 33.231 | 90.00 | 98.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.565 | 11.349 | 31.792 | 90.00 | 97.46 | 90.00 | -1385.035 eV | 1.95% | Download CIF |
| MACE-OFF | P21/c (14) | 5.670 | 11.434 | 32.123 | 90.00 | 99.16 | 90.00 | -165769.331 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 5.789 | 11.680 | 33.242 | 90.00 | 98.75 | 90.00 | -1376.975 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.624 | 11.033 | 32.784 | 90.00 | 90.95 | 90.00 | -1384.870 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.661 | 11.128 | 32.766 | 90.00 | 97.90 | 90.00 | -165769.278 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.844 | 10.579 | 35.204 | 90.00 | 94.01 | 90.00 | -1376.358 eV | 3.15% | 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.