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) | 7.528 | 9.270 | 49.282 | 90.00 | 91.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.492 | 9.246 | 49.091 | 90.00 | 93.57 | 90.00 | -2350.755 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 7.368 | 9.060 | 48.503 | 90.00 | 93.89 | 90.00 | -250055.340 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 7.534 | 9.275 | 49.316 | 90.00 | 91.68 | 90.00 | -2343.048 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.793 | 9.116 | 48.435 | 90.00 | 94.56 | 90.00 | -2350.908 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.601 | 8.885 | 48.704 | 90.00 | 94.07 | 90.00 | -250054.988 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.597 | 9.267 | 49.267 | 90.00 | 91.69 | 90.00 | -2342.845 eV | 0.17% | 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.