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) | 6.523 | 13.617 | 20.036 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.878 | 13.249 | 19.226 | 90.00 | 90.00 | 90.00 | -1193.262 eV | 2.03% | Download CIF |
| MACE-OFF | P212121 (19) | 6.491 | 13.512 | 19.888 | 90.00 | 90.00 | 90.00 | -144868.609 kJ/mol | 0.33% | Download CIF |
| UMA Best | P212121 (19) | 6.553 | 13.640 | 20.047 | 90.00 | 90.00 | 90.00 | -1187.679 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.878 | 13.249 | 19.228 | 90.00 | 90.00 | 90.00 | -1193.263 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.457 | 13.492 | 19.704 | 90.00 | 90.00 | 90.00 | -144868.615 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.616 | 13.665 | 20.016 | 90.00 | 90.00 | 90.00 | -1187.590 eV | 0.31% | 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.