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 | P212121 (19) | 8.130 | 9.090 | 26.428 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.751 | 8.700 | 27.416 | 90.00 | 90.00 | 90.00 | -1282.735 eV | 2.11% | Download CIF |
| MACE-OFF | P212121 (19) | 7.780 | 8.958 | 25.766 | 90.00 | 90.00 | 90.00 | -141493.339 kJ/mol | 1.38% | Download CIF |
| UMA Best | P212121 (19) | 8.124 | 9.097 | 26.416 | 90.00 | 90.00 | 90.00 | -1277.822 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.651 | 8.968 | 26.528 | 90.00 | 90.00 | 90.00 | -1282.605 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.847 | 9.151 | 24.975 | 90.00 | 90.00 | 90.00 | -141493.323 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.108 | 9.152 | 25.434 | 90.00 | 90.00 | 90.00 | -1277.722 eV | 0.78% | 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.