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) | 5.211 | 9.835 | 25.950 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.349 | 9.688 | 26.607 | 90.00 | 90.00 | 90.00 | -910.833 eV | 1.11% | Download CIF |
| MACE-OFF | P212121 (19) | 5.151 | 9.674 | 25.790 | 90.00 | 90.00 | 90.00 | -87160.444 kJ/mol | 0.57% | Download CIF |
| UMA Best | P212121 (19) | 5.218 | 9.850 | 25.964 | 90.00 | 90.00 | 90.00 | -907.811 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.343 | 9.613 | 26.443 | 90.00 | 90.00 | 90.00 | -910.501 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.255 | 9.393 | 26.429 | 90.00 | 90.00 | 90.00 | -87160.404 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.297 | 9.572 | 26.545 | 90.00 | 90.00 | 90.00 | -907.625 eV | 1.10% | 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.