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) | 6.557 | 15.647 | 21.302 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.263 | 15.550 | 20.770 | 90.00 | 90.00 | 90.00 | -1437.096 eV | 1.27% | Download CIF |
| MACE-OFF | P212121 (19) | 6.435 | 15.142 | 20.442 | 90.00 | 90.00 | 90.00 | -144295.531 kJ/mol | 1.52% | Download CIF |
| UMA Best | P212121 (19) | 6.557 | 15.648 | 21.302 | 90.00 | 90.00 | 90.00 | -1428.618 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.237 | 15.693 | 20.656 | 90.00 | 90.00 | 90.00 | -1436.993 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.418 | 15.212 | 20.345 | 90.00 | 90.00 | 90.00 | -144295.537 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.507 | 15.650 | 20.650 | 90.00 | 90.00 | 90.00 | -1428.550 eV | 0.64% | 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.