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) | 5.743 | 15.825 | 9.224 | 90.00 | 116.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.741 | 15.855 | 9.311 | 90.00 | 114.90 | 90.00 | -520.527 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 5.823 | 15.467 | 9.091 | 90.00 | 117.34 | 90.00 | -93592.361 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 5.771 | 15.912 | 9.252 | 90.00 | 116.63 | 90.00 | -517.618 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.781 | 15.786 | 9.321 | 90.00 | 115.25 | 90.00 | -520.507 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.988 | 14.897 | 9.241 | 90.00 | 115.96 | 90.00 | -93592.273 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.950 | 15.477 | 9.242 | 90.00 | 115.99 | 90.00 | -517.586 eV | 1.07% | 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.