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) | 5.618 | 26.803 | 7.231 | 90.00 | 115.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.662 | 26.921 | 7.220 | 90.00 | 115.87 | 90.00 | -665.272 eV | 0.23% | Download CIF |
| MACE-OFF | P21/c (14) | 5.567 | 26.409 | 7.188 | 90.00 | 116.00 | 90.00 | -68285.901 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 5.620 | 26.811 | 7.234 | 90.00 | 115.94 | 90.00 | -661.293 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.825 | 24.890 | 7.318 | 90.00 | 112.92 | 90.00 | -665.063 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.665 | 24.255 | 7.341 | 90.00 | 113.51 | 90.00 | -68285.650 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.841 | 25.517 | 7.492 | 90.00 | 114.91 | 90.00 | -661.149 eV | 2.16% | 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.