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) | 4.503 | 11.147 | 27.381 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.261 | 11.329 | 29.901 | 90.00 | 90.00 | 90.00 | -930.964 eV | 2.70% | Download CIF |
| MACE-OFF | P212121 (19) | 4.323 | 10.566 | 27.665 | 90.00 | 90.00 | 90.00 | -109748.477 kJ/mol | 1.71% | Download CIF |
| UMA Best | P212121 (19) | 4.505 | 11.154 | 27.404 | 90.00 | 90.00 | 90.00 | -924.830 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.511 | 11.164 | 28.429 | 90.00 | 90.00 | 90.00 | -930.651 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.383 | 10.696 | 27.191 | 90.00 | 90.00 | 90.00 | -109748.405 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.524 | 11.087 | 27.243 | 90.00 | 90.00 | 90.00 | -924.775 eV | 0.25% | 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.