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) | 8.965 | 9.479 | 14.775 | 95.63 | 100.85 | 103.97 | - | - | Download CIF |
| MACE | P-1 (2) | 9.058 | 9.248 | 14.346 | 95.17 | 102.54 | 106.17 | -770.734 eV | 1.47% | Download CIF |
| MACE-OFF | P-1 (2) | 8.588 | 9.231 | 14.548 | 93.47 | 100.52 | 103.78 | -85346.282 kJ/mol | 1.64% | Download CIF |
| UMA Best | P-1 (2) | 8.913 | 9.440 | 14.729 | 95.59 | 100.69 | 103.84 | -767.481 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.651 | 9.196 | 14.553 | 95.21 | 98.68 | 105.16 | -770.232 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.540 | 9.248 | 14.599 | 93.55 | 99.58 | 104.84 | -85346.248 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.591 | 9.419 | 14.763 | 93.73 | 99.23 | 104.84 | -767.471 eV | 1.22% | 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.