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) | 6.449 | 8.691 | 29.452 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.393 | 8.581 | 29.007 | 90.00 | 90.00 | 90.00 | -1139.999 eV | 0.61% | Download CIF |
| MACE-OFF | P212121 (19) | 6.431 | 8.576 | 28.192 | 90.00 | 90.00 | 90.00 | -132496.547 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 6.465 | 8.716 | 29.499 | 90.00 | 90.00 | 90.00 | -1135.215 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.775 | 8.528 | 27.792 | 90.00 | 90.00 | 90.00 | -1139.880 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.664 | 8.496 | 27.669 | 90.00 | 90.00 | 90.00 | -132496.498 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.834 | 8.656 | 28.315 | 90.00 | 90.00 | 90.00 | -1135.091 eV | 1.71% | 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.