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 (4) | 5.079 | 22.316 | 9.212 | 90.00 | 93.53 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 5.079 | 22.316 | 9.212 | 90.00 | 93.53 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21 (4) | 5.106 | 22.380 | 8.915 | 90.00 | 94.48 | 90.00 | -89741.721 kJ/mol | 0.76% | Download CIF |
| UMA | P21 (4) | 5.081 | 22.335 | 9.218 | 90.00 | 93.54 | 90.00 | -671.551 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 5.079 | 22.316 | 9.212 | 90.00 | 93.53 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.067 | 21.021 | 9.544 | 90.00 | 95.28 | 90.00 | -89741.706 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21 (4) | 5.020 | 21.284 | 9.713 | 90.00 | 94.20 | 90.00 | -671.506 eV | 1.94% | 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.