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) | 8.614 | 9.750 | 11.572 | 70.35 | 71.09 | 77.63 | - | - | Download CIF |
| MACE | P-1 (2) | 8.599 | 9.702 | 11.524 | 70.28 | 71.09 | 77.59 | -591.235 eV | 0.19% | Download CIF |
| MACE-OFF | P-1 (2) | 8.361 | 9.573 | 11.447 | 69.66 | 70.55 | 77.32 | -48322.644 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 8.620 | 9.754 | 11.583 | 70.34 | 71.08 | 77.63 | -587.974 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.658 | 9.597 | 11.567 | 69.26 | 71.23 | 76.22 | -591.211 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.564 | 9.493 | 11.588 | 68.90 | 71.13 | 75.97 | -48322.571 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.685 | 9.719 | 11.654 | 69.54 | 71.40 | 76.46 | -587.933 eV | 0.52% | 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.