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) | 7.895 | 10.556 | 19.106 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.374 | 11.006 | 18.735 | 90.00 | 90.00 | 90.00 | -1041.016 eV | 2.13% | Download CIF |
| MACE-OFF | P212121 (19) | 7.397 | 10.243 | 19.315 | 90.00 | 90.00 | 90.00 | -114137.102 kJ/mol | 1.73% | Download CIF |
| UMA Best | P212121 (19) | 7.894 | 10.556 | 19.116 | 90.00 | 90.00 | 90.00 | -1036.431 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.837 | 9.755 | 17.870 | 90.00 | 90.00 | 90.00 | -1040.003 eV | 4.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.627 | 10.392 | 18.461 | 90.00 | 90.00 | 90.00 | -114136.629 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.471 | 10.076 | 18.291 | 90.00 | 90.00 | 90.00 | -1036.022 eV | 2.69% | 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.