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) | 8.681 | 5.555 | 35.401 | 90.00 | 90.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.609 | 5.478 | 34.721 | 90.00 | 90.44 | 90.00 | -1147.804 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 8.286 | 5.441 | 35.224 | 90.00 | 91.91 | 90.00 | -135076.381 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 8.591 | 5.507 | 35.415 | 90.00 | 91.12 | 90.00 | -1143.696 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.477 | 5.545 | 34.802 | 90.00 | 90.07 | 90.00 | -1147.800 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.176 | 5.424 | 35.485 | 90.00 | 91.50 | 90.00 | -135076.457 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.387 | 5.531 | 35.834 | 90.00 | 90.18 | 90.00 | -1143.676 eV | 0.85% | 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.