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) | 9.325 | 5.450 | 9.040 | 90.00 | 101.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.336 | 5.631 | 9.076 | 90.00 | 100.40 | 90.00 | -308.734 eV | 0.74% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.374 | 5.448 | 9.071 | 90.00 | 101.42 | 90.00 | -56859.841 kJ/mol | 0.15% | Download CIF |
| UMA | P21/c (14) | 9.240 | 5.594 | 9.179 | 90.00 | 100.76 | 90.00 | -307.319 eV | 0.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.128 | 6.023 | 8.602 | 90.00 | 97.33 | 90.00 | -308.747 eV | 3.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.015 | 6.084 | 8.203 | 90.00 | 92.64 | 90.00 | -56859.855 kJ/mol | 4.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.007 | 5.998 | 8.644 | 90.00 | 94.52 | 90.00 | -307.339 eV | 3.62% | 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.