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 | P-1 (2) | 5.778 | 7.674 | 9.501 | 109.99 | 102.92 | 95.64 | - | - | Download CIF |
| MACE | P-1 (2) | 5.682 | 7.803 | 8.748 | 111.04 | 100.73 | 94.02 | -243.601 eV | 2.33% | Download CIF |
| MACE-OFF | P-1 (2) | 5.655 | 7.614 | 9.402 | 108.69 | 102.65 | 96.25 | -30949.576 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 5.796 | 7.695 | 9.545 | 109.84 | 102.99 | 95.62 | -242.657 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.681 | 7.778 | 8.871 | 110.65 | 101.30 | 94.51 | -243.563 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.809 | 7.299 | 9.701 | 110.11 | 99.02 | 99.38 | -30949.537 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.893 | 7.371 | 9.867 | 110.65 | 98.87 | 100.86 | -242.645 eV | 2.55% | 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.