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 | P1 (1) | 6.987 | 7.083 | 13.069 | 90.92 | 96.27 | 104.68 | - | - | Download CIF |
| MACE | P1 (1) | 6.788 | 6.996 | 12.605 | 83.34 | 89.15 | 75.52 | -411.513 eV | 5.33% | Download CIF |
| MACE-OFF | P1 (1) | 6.966 | 7.040 | 12.955 | 90.38 | 96.24 | 104.56 | -49303.450 kJ/mol | 0.36% | Download CIF |
| UMA Best | P1 (1) | 7.031 | 7.114 | 13.128 | 90.90 | 96.31 | 104.60 | -409.635 eV | 0.27% | Download CIF |
| GAFF+MACE | P1 (1) | 6.804 | 7.030 | 12.573 | 76.73 | 84.88 | 77.02 | -411.379 eV | 6.12% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.936 | 7.031 | 12.624 | 76.33 | 85.60 | 76.61 | -49303.430 kJ/mol | 5.75% | Download CIF |
| GAFF+UMA | P1 (1) | 7.081 | 7.137 | 12.868 | 76.25 | 84.24 | 77.00 | -409.640 eV | 5.64% | 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.