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) | 17.911 | 9.283 | 23.688 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 18.010 | 9.017 | 22.736 | 90.00 | 90.00 | 90.00 | -2631.263 eV | 1.24% | Download CIF |
| MACE-OFF | Pna21 (33) | 17.710 | 9.207 | 23.570 | 90.00 | 90.00 | 90.00 | -339109.450 kJ/mol | 0.41% | Download CIF |
| UMA Best | Pna21 (33) | 17.908 | 9.281 | 23.683 | 90.00 | 90.00 | 90.00 | -2622.315 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 17.963 | 9.109 | 22.640 | 90.00 | 90.00 | 90.00 | -2630.974 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 17.448 | 9.261 | 23.384 | 90.00 | 90.00 | 90.00 | -339109.587 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | Pna21 (33) | 17.730 | 9.416 | 23.627 | 90.00 | 90.00 | 90.00 | -2621.628 eV | 0.45% | 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.