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 | P21/c (14) | 13.340 | 6.202 | 9.466 | 90.00 | 106.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.334 | 6.500 | 9.284 | 90.00 | 109.84 | 90.00 | -492.726 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 13.231 | 6.138 | 9.431 | 90.00 | 106.88 | 90.00 | -77753.060 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21/c (14) | 13.394 | 6.254 | 9.546 | 90.00 | 106.57 | 90.00 | -489.527 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.466 | 6.879 | 8.912 | 90.00 | 105.79 | 90.00 | -493.020 eV | 3.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.068 | 5.982 | 9.846 | 90.00 | 110.31 | 90.00 | -77753.023 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.332 | 6.251 | 9.701 | 90.00 | 108.11 | 90.00 | -489.498 eV | 0.71% | 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.