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) | 9.160 | 10.568 | 12.152 | 90.00 | 126.59 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.160 | 10.568 | 12.152 | 90.00 | 126.59 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.813 | 10.432 | 11.970 | 90.00 | 126.36 | 90.00 | -125792.171 kJ/mol | 1.12% | Download CIF |
| UMA | P21/c (14) | 9.335 | 10.802 | 12.296 | 90.00 | 127.01 | 90.00 | -572.191 eV | 0.92% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.160 | 10.568 | 12.152 | 90.00 | 126.59 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.774 | 10.590 | 11.959 | 90.00 | 126.74 | 90.00 | -125792.160 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.330 | 10.806 | 12.283 | 90.00 | 126.87 | 90.00 | -572.193 eV | 0.89% | 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.