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) | 9.522 | 10.782 | 12.633 | 106.18 | 93.80 | 114.61 | - | - | Download CIF |
| MACE | P-1 (2) | 9.399 | 10.730 | 12.539 | 108.19 | 95.26 | 111.85 | -770.846 eV | 1.00% | Download CIF |
| MACE-OFF | P-1 (2) | 9.364 | 10.701 | 12.272 | 107.38 | 94.29 | 113.38 | -79027.604 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 9.460 | 10.770 | 12.521 | 106.73 | 94.04 | 114.31 | -767.701 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.370 | 10.721 | 12.543 | 108.54 | 95.67 | 111.31 | -770.844 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.583 | 10.764 | 12.090 | 106.86 | 94.03 | 114.19 | -79027.559 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.494 | 10.789 | 12.484 | 106.79 | 94.24 | 114.18 | -767.705 eV | 0.39% | 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.