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) | 10.046 | 10.372 | 12.824 | 96.67 | 91.77 | 101.30 | - | - | Download CIF |
| MACE | P-1 (2) | 10.216 | 10.356 | 12.412 | 96.12 | 92.14 | 101.81 | -831.914 eV | 0.98% | Download CIF |
| MACE-OFF | P-1 (2) | 9.961 | 10.288 | 12.735 | 97.51 | 91.78 | 102.24 | -92324.613 kJ/mol | 0.56% | Download CIF |
| UMA Best | P-1 (2) | 10.181 | 10.422 | 12.840 | 96.76 | 92.14 | 100.79 | -830.963 eV | 0.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.162 | 10.329 | 12.582 | 96.89 | 93.40 | 102.07 | -831.691 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.171 | 10.172 | 12.814 | 94.84 | 98.99 | 102.98 | -92324.501 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.251 | 10.372 | 12.886 | 94.88 | 98.76 | 101.83 | -830.846 eV | 1.28% | 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.