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) | 3.994 | 15.422 | 11.172 | 90.00 | 99.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.984 | 15.390 | 11.005 | 90.00 | 99.62 | 90.00 | -458.261 eV | 0.33% | Download CIF |
| MACE-OFF | P21/c (14) | 3.821 | 15.290 | 10.954 | 90.00 | 102.02 | 90.00 | -63674.092 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 3.996 | 15.427 | 11.179 | 90.00 | 99.73 | 90.00 | -456.157 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.991 | 15.413 | 10.954 | 90.00 | 100.43 | 90.00 | -458.229 eV | 0.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.831 | 15.232 | 11.007 | 90.00 | 101.80 | 90.00 | -63674.075 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.030 | 15.411 | 11.128 | 90.00 | 100.71 | 90.00 | -456.138 eV | 0.32% | 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.