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) | 8.017 | 10.650 | 12.411 | 90.00 | 101.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.629 | 10.578 | 12.272 | 90.00 | 96.58 | 90.00 | -685.456 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 7.451 | 10.909 | 11.476 | 90.00 | 97.05 | 90.00 | -89149.245 kJ/mol | 3.22% | Download CIF |
| UMA Best | P21/c (14) | 8.018 | 10.662 | 12.418 | 90.00 | 101.24 | 90.00 | -682.627 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.582 | 10.609 | 12.215 | 90.00 | 94.09 | 90.00 | -685.477 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.399 | 11.040 | 11.399 | 90.00 | 96.54 | 90.00 | -89149.249 kJ/mol | 3.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.607 | 11.130 | 11.704 | 90.00 | 99.44 | 90.00 | -682.522 eV | 2.72% | 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.