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 | P212121 (19) | 6.193 | 15.499 | 16.469 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 6.202 | 15.326 | 16.424 | 90.00 | 90.00 | 90.00 | -1065.706 eV | 0.26% | Download CIF |
| MACE-OFF | P212121 (19) | 6.025 | 15.358 | 16.287 | 90.00 | 90.00 | 90.00 | -136312.744 kJ/mol | 0.79% | Download CIF |
| UMA | P212121 (19) | 6.216 | 15.576 | 16.603 | 90.00 | 90.00 | 90.00 | -1060.531 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.513 | 15.335 | 15.937 | 90.00 | 90.00 | 90.00 | -1065.599 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.261 | 15.555 | 15.830 | 90.00 | 90.00 | 90.00 | -136312.427 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.434 | 15.739 | 16.289 | 90.00 | 90.00 | 90.00 | -1060.378 eV | 1.09% | 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.