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) | 6.096 | 15.569 | 24.636 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.982 | 14.781 | 24.428 | 90.00 | 90.00 | 90.00 | -1584.010 eV | 1.29% | Download CIF |
| MACE-OFF | P212121 (19) | 5.960 | 15.311 | 24.464 | 90.00 | 90.00 | 90.00 | -150689.071 kJ/mol | 0.76% | Download CIF |
| UMA Best | P212121 (19) | 6.071 | 15.533 | 24.619 | 90.00 | 90.00 | 90.00 | -1575.091 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.986 | 14.733 | 24.438 | 90.00 | 90.00 | 90.00 | -1583.858 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.918 | 15.223 | 24.031 | 90.00 | 90.00 | 90.00 | -150689.194 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.039 | 15.551 | 24.220 | 90.00 | 90.00 | 90.00 | -1575.027 eV | 0.45% | 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.