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) | 18.788 | 5.330 | 24.097 | 90.00 | 119.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.082 | 5.175 | 24.365 | 90.00 | 116.10 | 90.00 | -1341.978 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 18.579 | 5.243 | 23.674 | 90.00 | 121.09 | 90.00 | -183846.255 kJ/mol | 0.86% | Download CIF |
| UMA | P21/c (14) | 18.882 | 5.389 | 24.408 | 90.00 | 119.84 | 90.00 | -1336.179 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.282 | 5.171 | 24.511 | 90.00 | 117.04 | 90.00 | -1341.708 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 18.704 | 5.303 | 24.085 | 90.00 | 121.38 | 90.00 | -183845.952 kJ/mol | 0.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.905 | 5.437 | 24.543 | 90.00 | 120.87 | 90.00 | -1336.139 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.