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) | 5.758 | 26.192 | 7.734 | 90.00 | 90.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.618 | 26.566 | 7.731 | 90.00 | 91.35 | 90.00 | -791.692 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 5.658 | 25.928 | 7.598 | 90.00 | 90.91 | 90.00 | -91246.732 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 5.651 | 26.328 | 7.640 | 90.00 | 90.74 | 90.00 | -789.093 eV | 0.65% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.240 | 26.758 | 8.354 | 90.00 | 92.16 | 90.00 | -791.754 eV | 3.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.839 | 25.639 | 7.361 | 90.00 | 90.47 | 90.00 | -91246.708 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.802 | 25.816 | 7.540 | 90.00 | 90.71 | 90.00 | -788.936 eV | 0.84% | 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.