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) | 5.768 | 9.778 | 31.075 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.604 | 9.618 | 30.172 | 90.00 | 90.00 | 90.00 | -1116.000 eV | 1.23% | Download CIF |
| MACE-OFF | P212121 (19) | 5.539 | 9.461 | 30.617 | 90.00 | 90.00 | 90.00 | -145051.205 kJ/mol | 1.45% | Download CIF |
| UMA Best | P212121 (19) | 5.770 | 9.780 | 31.093 | 90.00 | 90.00 | 90.00 | -1112.440 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.612 | 9.785 | 30.004 | 90.00 | 90.00 | 90.00 | -1115.908 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.542 | 9.501 | 30.409 | 90.00 | 90.00 | 90.00 | -145051.112 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.739 | 9.777 | 30.728 | 90.00 | 90.00 | 90.00 | -1112.427 eV | 0.27% | 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.