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) | 5.996 | 7.552 | 25.148 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.843 | 7.127 | 25.126 | 90.00 | 90.00 | 90.00 | -756.023 eV | 1.38% | Download CIF |
| MACE-OFF | P212121 (19) | 5.815 | 7.238 | 24.807 | 90.00 | 90.00 | 90.00 | -97028.424 kJ/mol | 1.42% | Download CIF |
| UMA Best | P212121 (19) | 5.968 | 7.527 | 25.020 | 90.00 | 90.00 | 90.00 | -753.553 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.789 | 7.104 | 25.262 | 90.00 | 90.00 | 90.00 | -755.965 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.707 | 7.201 | 25.023 | 90.00 | 90.00 | 90.00 | -97028.406 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.794 | 7.513 | 25.307 | 90.00 | 90.00 | 90.00 | -753.476 eV | 0.75% | 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.