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 | P-1 (2) | 10.386 | 10.569 | 11.447 | 79.83 | 73.44 | 80.60 | - | - | Download CIF |
| MACE | P-1 (2) | 9.950 | 10.634 | 11.372 | 77.19 | 73.22 | 79.54 | -846.749 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 10.122 | 10.195 | 11.199 | 75.48 | 77.00 | 79.81 | -76204.642 kJ/mol | 2.18% | Download CIF |
| UMA Best | P-1 (2) | 10.346 | 10.381 | 11.440 | 79.74 | 73.60 | 80.61 | -841.675 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.003 | 10.486 | 11.362 | 77.57 | 74.95 | 79.74 | -846.561 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.086 | 10.333 | 11.332 | 76.79 | 75.65 | 79.59 | -76204.569 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.291 | 10.441 | 11.433 | 76.68 | 75.84 | 79.29 | -841.603 eV | 1.01% | 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.