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) | 6.979 | 13.429 | 31.779 | 90.00 | 98.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.912 | 13.088 | 31.625 | 90.00 | 98.75 | 90.00 | -1928.474 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 6.813 | 12.997 | 31.040 | 90.00 | 98.40 | 90.00 | -183773.210 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 6.980 | 13.430 | 31.786 | 90.00 | 98.33 | 90.00 | -1922.583 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.931 | 13.004 | 31.687 | 90.00 | 98.79 | 90.00 | -1928.438 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.823 | 12.887 | 31.605 | 90.00 | 98.01 | 90.00 | -183772.986 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.914 | 13.229 | 31.877 | 90.00 | 98.09 | 90.00 | -1922.441 eV | 0.48% | 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.