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) | 8.085 | 10.682 | 27.508 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.911 | 9.859 | 24.818 | 90.00 | 90.00 | 90.00 | -790.217 eV | 5.33% | Download CIF |
| MACE-OFF Best | P212121 (19) | 7.723 | 10.402 | 26.923 | 90.00 | 90.00 | 90.00 | -91247.561 kJ/mol | 1.54% | Download CIF |
| UMA | P212121 (19) | 5.510 | 10.960 | 27.921 | 90.00 | 90.00 | 90.00 | -786.262 eV | 5.99% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.540 | 9.109 | 25.711 | 90.00 | 90.00 | 90.00 | -790.755 eV | 8.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.612 | 9.267 | 25.364 | 90.00 | 90.00 | 90.00 | -91248.996 kJ/mol | 8.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.714 | 9.386 | 25.651 | 90.00 | 90.00 | 90.00 | -787.405 eV | 8.04% | 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.