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) | 7.857 | 10.128 | 10.393 | 86.29 | 78.96 | 72.88 | - | - | Download CIF |
| MACE | P-1 (2) | 7.871 | 9.878 | 10.126 | 86.07 | 79.75 | 71.78 | -493.297 eV | 1.06% | Download CIF |
| MACE-OFF | P-1 (2) | 7.372 | 8.499 | 8.997 | 93.10 | 96.68 | 101.62 | -58651.031 kJ/mol | 10.88% | Download CIF |
| UMA Best | P-1 (2) | 7.859 | 10.127 | 10.391 | 86.27 | 78.98 | 72.89 | -490.886 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.004 | 9.764 | 9.913 | 86.67 | 70.88 | 80.16 | -493.290 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.634 | 9.784 | 10.086 | 84.62 | 80.31 | 72.82 | -59245.833 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.829 | 10.119 | 10.371 | 85.84 | 79.01 | 72.62 | -490.918 eV | 0.18% | 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.