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) | 11.861 | 11.981 | 12.370 | 90.00 | 118.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.607 | 11.709 | 12.112 | 90.00 | 118.59 | 90.00 | -1013.347 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 11.885 | 11.468 | 12.150 | 90.00 | 120.45 | 90.00 | -108267.137 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 11.754 | 11.811 | 12.352 | 90.00 | 119.38 | 90.00 | -1009.445 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.706 | 11.657 | 11.958 | 90.00 | 118.96 | 90.00 | -1013.316 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.916 | 11.554 | 12.076 | 90.00 | 120.28 | 90.00 | -108267.134 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.905 | 11.734 | 12.218 | 90.00 | 120.13 | 90.00 | -1009.403 eV | 0.72% | 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.