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) | 12.120 | 13.287 | 10.623 | 90.00 | 103.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.915 | 12.984 | 10.419 | 90.00 | 106.05 | 90.00 | -1012.582 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 11.671 | 13.196 | 10.523 | 90.00 | 106.56 | 90.00 | -126681.857 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 12.125 | 13.294 | 10.627 | 90.00 | 103.70 | 90.00 | -1006.768 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.795 | 12.929 | 10.104 | 90.00 | 96.48 | 90.00 | -1012.388 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.905 | 13.007 | 10.060 | 90.00 | 95.55 | 90.00 | -126681.706 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.209 | 13.187 | 10.246 | 90.00 | 96.28 | 90.00 | -1006.656 eV | 1.53% | 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.