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) | 17.209 | 5.034 | 22.424 | 90.00 | 123.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.985 | 4.899 | 21.989 | 90.00 | 121.50 | 90.00 | -1104.934 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 17.014 | 4.946 | 21.922 | 90.00 | 122.85 | 90.00 | -114822.978 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 17.215 | 5.035 | 22.430 | 90.00 | 123.08 | 90.00 | -1100.106 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.041 | 4.821 | 22.344 | 90.00 | 121.86 | 90.00 | -1104.896 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.162 | 4.860 | 22.542 | 90.00 | 125.65 | 90.00 | -114822.914 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.348 | 4.987 | 23.080 | 90.00 | 126.56 | 90.00 | -1099.848 eV | 1.10% | 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.