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) | 11.242 | 12.500 | 12.360 | 90.00 | 111.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.092 | 12.151 | 12.043 | 90.00 | 110.77 | 90.00 | -1196.101 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 11.108 | 12.318 | 12.076 | 90.00 | 111.72 | 90.00 | -123279.715 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 11.245 | 12.503 | 12.362 | 90.00 | 111.39 | 90.00 | -1187.940 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.086 | 12.169 | 12.040 | 90.00 | 110.78 | 90.00 | -1196.093 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.113 | 12.363 | 12.097 | 90.00 | 112.08 | 90.00 | -123279.709 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.246 | 12.522 | 12.357 | 90.00 | 111.42 | 90.00 | -1187.937 eV | 0.04% | 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.