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 | Pna21 (33) | 10.162 | 21.466 | 5.435 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.128 | 20.816 | 5.403 | 90.00 | 90.00 | 90.00 | -759.440 eV | 0.66% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.719 | 20.993 | 5.459 | 90.00 | 90.00 | 90.00 | -107381.725 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pna21 (33) | 10.229 | 21.501 | 5.477 | 90.00 | 90.00 | 90.00 | -754.306 eV | 0.27% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.080 | 20.700 | 5.490 | 90.00 | 90.00 | 90.00 | -759.436 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.703 | 20.941 | 5.486 | 90.00 | 90.00 | 90.00 | -107381.705 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.192 | 21.383 | 5.597 | 90.00 | 90.00 | 90.00 | -754.280 eV | 0.61% | 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.