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) | 7.896 | 9.372 | 13.339 | 91.11 | 102.14 | 111.33 | - | - | Download CIF |
| MACE | P-1 (2) | 7.923 | 9.688 | 13.042 | 82.13 | 75.04 | 71.70 | -592.252 eV | 8.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.715 | 9.179 | 13.038 | 92.00 | 100.55 | 111.50 | -77748.124 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 7.868 | 9.394 | 13.353 | 91.16 | 102.04 | 111.40 | -589.734 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.023 | 9.275 | 13.538 | 83.27 | 75.07 | 70.19 | -592.275 eV | 7.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.671 | 9.031 | 13.118 | 92.00 | 101.05 | 110.76 | -77748.114 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.606 | 8.997 | 14.018 | 90.05 | 105.15 | 107.86 | -589.640 eV | 2.83% | 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.