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/c (14) | 8.618 | 5.771 | 24.421 | 90.00 | 106.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.313 | 5.653 | 24.216 | 90.00 | 112.19 | 90.00 | -816.134 eV | 2.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.571 | 5.743 | 24.184 | 90.00 | 106.60 | 90.00 | -93523.540 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21/c (14) | 8.626 | 5.775 | 24.436 | 90.00 | 106.56 | 90.00 | -814.808 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.564 | 5.643 | 25.058 | 90.00 | 109.53 | 90.00 | -816.994 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.561 | 5.584 | 24.527 | 90.00 | 106.05 | 90.00 | -93523.506 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.639 | 5.654 | 24.844 | 90.00 | 106.76 | 90.00 | -814.746 eV | 0.69% | 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.