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) | 9.235 | 10.440 | 15.894 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.192 | 10.049 | 15.460 | 90.00 | 90.00 | 90.00 | -980.472 eV | 1.16% | Download CIF |
| MACE-OFF | P212121 (19) | 9.125 | 10.288 | 15.569 | 90.00 | 90.00 | 90.00 | -99687.011 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 9.258 | 10.437 | 15.963 | 90.00 | 90.00 | 90.00 | -977.154 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.266 | 10.334 | 15.300 | 90.00 | 90.00 | 90.00 | -980.349 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.258 | 10.493 | 15.178 | 90.00 | 90.00 | 90.00 | -99686.973 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.342 | 10.644 | 15.404 | 90.00 | 90.00 | 90.00 | -977.059 eV | 1.03% | 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.