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) | 8.012 | 12.899 | 13.396 | 90.00 | 90.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.799 | 12.808 | 12.987 | 90.00 | 91.24 | 90.00 | -913.330 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 7.640 | 11.198 | 13.136 | 90.00 | 90.13 | 90.00 | -106852.738 kJ/mol | 3.34% | Download CIF |
| UMA | P21/c (14) | 7.858 | 12.725 | 13.379 | 90.00 | 90.29 | 90.00 | -908.675 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.766 | 12.887 | 12.959 | 90.00 | 91.15 | 90.00 | -913.333 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.589 | 12.325 | 13.322 | 90.00 | 90.25 | 90.00 | -107863.961 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.898 | 12.724 | 13.319 | 90.00 | 90.70 | 90.00 | -908.571 eV | 0.57% | 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.