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) | 5.411 | 12.311 | 14.898 | 67.83 | 83.41 | 88.03 | - | - | Download CIF |
| MACE | P-1 (2) | 5.451 | 11.885 | 14.629 | 69.20 | 83.92 | 87.17 | -618.323 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 5.282 | 12.118 | 14.457 | 68.54 | 82.85 | 88.09 | -59180.094 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 5.414 | 12.319 | 14.901 | 67.85 | 83.41 | 88.06 | -617.781 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.568 | 11.943 | 14.284 | 71.10 | 81.84 | 83.44 | -618.159 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.415 | 12.138 | 14.049 | 69.86 | 81.01 | 83.48 | -59180.081 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.493 | 12.256 | 14.378 | 69.81 | 82.04 | 83.69 | -617.738 eV | 1.62% | 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.