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) | 7.093 | 7.622 | 19.563 | 85.49 | 85.84 | 83.57 | - | - | Download CIF |
| MACE | P-1 (2) | 6.989 | 7.584 | 19.397 | 85.17 | 86.10 | 84.38 | -702.472 eV | 0.60% | Download CIF |
| MACE-OFF | P-1 (2) | 6.951 | 7.573 | 18.931 | 84.92 | 87.57 | 84.34 | -72802.608 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 7.098 | 7.626 | 19.576 | 85.50 | 85.86 | 83.57 | -698.014 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.954 | 7.587 | 19.220 | 84.40 | 86.81 | 84.73 | -702.453 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.991 | 7.556 | 19.166 | 84.89 | 86.98 | 84.22 | -72802.558 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.114 | 7.659 | 19.605 | 85.63 | 85.91 | 83.69 | -698.013 eV | 0.20% | 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.